methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H52N4O6S — CID 25260076

IUPACmethyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H52N4O6S/c1-5-13-31(18-12-19-32(26-42)41(25-24-27(2)3)48(45,46)33-22-20-30(38)21-23-33)39-36(43)35(40-37(44)47-4)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,20-23,27,31-32,34-35,42H,5,12-13,18-19,24-26,38H2,1-4H3,(H,39,43)(H,40,44)/t31-,32-,35-/m0/s1
InChIKeyZBXYWWVAWIXFGJ-QVXXBSHFSA-N
MW680.91 g/mol
LogP5.68
Rot. Bonds19

About methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 25260076) has the molecular formula C37H52N4O6S and a molecular weight of 680.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID25260076
Molecular FormulaC37H52N4O6S
Molecular Weight680.91 g/mol
Exact Mass680.36
IUPAC Namemethyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H52N4O6S/c1-5-13-31(18-12-19-32(26-42)41(25-24-27(2)3)48(45,46)33-22-20-30(38)21-23-33)39-36(43)35(40-37(44)47-4)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,20-23,27,31-32,34-35,42H,5,12-13,18-19,24-26,38H2,1-4H3,(H,39,43)(H,40,44)/t31-,32-,35-/m0/s1
InChIKeyZBXYWWVAWIXFGJ-QVXXBSHFSA-N
XLogP5.68
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 25260076) is methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is ZBXYWWVAWIXFGJ-QVXXBSHFSA-N. The full InChI is InChI=1S/C37H52N4O6S/c1-5-13-31(18-12-19-32(26-42)41(25-24-27(2)3)48(45,46)33-22-20-30(38)21-23-33)39-36(43)35(40-37(44)47-4)34(28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-17,20-23,27,31-32,34-35,42H,5,12-13,18-19,24-26,38H2,1-4H3,(H,39,43)(H,40,44)/t31-,32-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 680.91 g/mol, XLogP of 5.68, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(4S,8S)-8-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-9-hydroxynonan-4-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 25260076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).