benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate

C27H32N4O4S — CID 71612695

IUPACbenzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C27H32N4O4S/c28-15-5-4-9-22(25(29)32)30-26(33)23(31-27(34)35-18-20-7-2-1-3-8-20)17-19-11-13-21(14-12-19)24-10-6-16-36-24/h1-3,6-8,10-14,16,22-23H,4-5,9,15,17-18,28H2,(H2,29,32)(H,30,33)(H,31,34)/t22-,23-/m0/s1
InChIKeyQVSGVZXBAFKBMA-GOTSBHOMSA-N
MW508.64 g/mol
LogP3.35
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 71612695) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate
PubChem CID71612695
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C27H32N4O4S/c28-15-5-4-9-22(25(29)32)30-26(33)23(31-27(34)35-18-20-7-2-1-3-8-20)17-19-11-13-21(14-12-19)24-10-6-16-36-24/h1-3,6-8,10-14,16,22-23H,4-5,9,15,17-18,28H2,(H2,29,32)(H,30,33)(H,31,34)/t22-,23-/m0/s1
InChIKeyQVSGVZXBAFKBMA-GOTSBHOMSA-N
XLogP3.35
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate (CID 71612695) is benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is QVSGVZXBAFKBMA-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H32N4O4S/c28-15-5-4-9-22(25(29)32)30-26(33)23(31-27(34)35-18-20-7-2-1-3-8-20)17-19-11-13-21(14-12-19)24-10-6-16-36-24/h1-3,6-8,10-14,16,22-23H,4-5,9,15,17-18,28H2,(H2,29,32)(H,30,33)(H,31,34)/t22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 508.64 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-thiophen-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 71612695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).