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CAS 1001575-89-8 {4-[5-(2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl)-pentanoylamino]-butyl}-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1001575-89-8

{4-[5-(2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl)-pentanoylamino]-butyl}-carbamic acid tert-butyl ester

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3 package records0 with current stock1 grade group
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Batchno.20250823 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1001575-89-8
  • Purity/Analytical Methods: >99.0%
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1001575-89-8 / tert-butyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate

N-Biotinyl-N'-Boc-1,4-butanediamine | tert-Butyl (4-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)butyl)carbamate | tert-butyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate

Standard CAS: 1001575-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001575-89-8
Multi CAS
No
Molecular Formula
C19H34N4O4S
Molecular Weight
414.600000
Exact Mass
414.230077
SMILES
CC(C)(C)OC(=O)NCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C19H34N4O4S/c1-19(2,3)27-18(26)21-11-7-6-10-20-15(24)9-5-4-8-14-16-13(12-28-14)22-17(25)23-16/h13-14,16H,4-12H2,1-3H3,(H,20,24)(H,21,26)(H2,22,23,25)/t13-,14-,16-/m0/s1
InChIKey
FHYIVBSOJVLBKD-DZKIICNBSA-N
Synonyms
N-Biotinyl-N'-Boc-1,4-butanediamine tert-Butyl (4-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)butyl)carbamate tert-butyl N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]carbamate orb2939692 C19H34N4O4S

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.84
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
4
Molar refractivity
110.44
TPSA
108.56

LogP / Solubility

WLOGP
2.13
MLOGP
1.9
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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