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CAS 1613382-10-7 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]amino]-2-oxoethyl]-, 1,4,7-tris(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 1613382-10-7

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]amino]-2-oxoethyl]-, 1,4,7-tris(1,1-dimethylethyl) ester

Product Availability

Choose a grade to view its available package options.

6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 100mg In stock Shanghai Inquiry
Batchno.20250624 100mg In stock Shanghai Inquiry
Batchno.20250103 1g Out of stock Inquiry
Batchno.20250414 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260618 50mg In stock Tianjin, Wuhan Inquiry
Batchno.20260130 50mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-069029
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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
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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 1613382-10-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1613382-10-7 / tert-butyl 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 1613382-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613382-10-7
Multi CAS
No
Molecular Formula
C34H58N6O9
Molecular Weight
694.900000
Exact Mass
694.426527
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCN2C(=O)C=CC2=O
InChI
InChI=1S/C34H58N6O9/c1-32(2,3)47-29(44)23-37-16-14-36(22-26(41)35-12-13-40-27(42)10-11-28(40)43)15-17-38(24-30(45)48-33(4,5)6)19-21-39(20-18-37)25-31(46)49-34(7,8)9/h10-11H,12-25H2,1-9H3,(H,35,41)
InChIKey
AWBZYCMDPJWQKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.76
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
1
Molar refractivity
182.16
TPSA
158.34

LogP / Solubility

WLOGP
0.27
MLOGP
0.3
XLogP3
1.5
Consensus LogP
0.69
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.76

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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