[email protected]
CAS 1151889-89-2 Pyrrolo[1,2-a][1,5]diazocine-3,8(4H)-dicarboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]octahydro-6-oxo-, 3-(phenylmethyl) ester, (5S,8S,10aR)- molecular structure lightbox
CAS RN: 1151889-89-2

Pyrrolo[1,2-a][1,5]diazocine-3,8(4H)-dicarboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]octahydro-6-oxo-, 3-(phenylmethyl) ester, (5S,8S,10aR)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250903 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-014876
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1151889-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1151889-89-2 / (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-phenylmethoxycarbonyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

3-(Phenylmethyl) (5S,8S,10aR)-5-[[(1,1-dimethylethoxy)carbonyl]amino]octahydro-6-oxopyrrolo[1,2-a][1,5]diazocine-3,8(4H)-dicarboxylate | (5S,8S,10aR)-3-((benzyloxy)carbonyl)-5-((tert-butoxycarbonyl)amino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid | MFCD34169265

Standard CAS: 1151889-89-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1151889-89-2
Multi CAS
Yes
Molecular Formula
C23H31N3O7
Molecular Weight
461.500000
Exact Mass
461.216200
SMILES
CC(C)(C)OC(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H31N3O7/c1-23(2,3)33-21(30)24-17-13-25(22(31)32-14-15-7-5-4-6-8-15)12-11-16-9-10-18(20(28)29)26(16)19(17)27/h4-8,16-18H,9-14H2,1-3H3,(H,24,30)(H,28,29)/t16-,17+,18+/m1/s1
InChIKey
OGVYBUCKOALAJC-SQNIBIBYSA-N
Synonyms
3-(Phenylmethyl) (5S,8S,10aR)-5-[[(1,1-dimethylethoxy)carbonyl]amino]octahydro-6-oxopyrrolo[1,2-a][1,5]diazocine-3,8(4H)-dicarboxylate (5S,8S,10aR)-3-((benzyloxy)carbonyl)-5-((tert-butoxycarbonyl)amino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid MFCD34169265 (5S,8S,10aR)-3-[(BenZyloxy)carbonyl]-5-{[(tert-butoxy)carbonyl]amino}-6-oxo-decahydropyrrolo[1,2-a][1,5]diaZocine-8-carboxylic acid (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-phenylmethoxycarbonyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.27
TPSA
125.48

LogP / Solubility

WLOGP
2.37
MLOGP
2.11
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us