methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C38H52N4O6S — CID 59280334

IUPACmethyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC1(CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)CCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H52N4O6S/c1-28(2)22-26-42(49(46,47)33-20-18-31(39)19-21-33)32(27-43)17-12-25-38(23-10-11-24-38)41-36(44)35(40-37(45)48-3)34(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,13-16,18-21,28,32,34-35,43H,10-12,17,22-27,39H2,1-3H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1
InChIKeyQAYFVQBPNPEIDZ-SHUZPENHSA-N
MW692.92 g/mol
LogP5.82
Rot. Bonds17

About methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 59280334) has the molecular formula C38H52N4O6S and a molecular weight of 692.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID59280334
Molecular FormulaC38H52N4O6S
Molecular Weight692.92 g/mol
Exact Mass692.36
IUPAC Namemethyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC1(CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)CCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H52N4O6S/c1-28(2)22-26-42(49(46,47)33-20-18-31(39)19-21-33)32(27-43)17-12-25-38(23-10-11-24-38)41-36(44)35(40-37(45)48-3)34(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,13-16,18-21,28,32,34-35,43H,10-12,17,22-27,39H2,1-3H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1
InChIKeyQAYFVQBPNPEIDZ-SHUZPENHSA-N
XLogP5.82
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.92
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]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-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 59280334) is methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)CCCC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is QAYFVQBPNPEIDZ-SHUZPENHSA-N. The full InChI is InChI=1S/C38H52N4O6S/c1-28(2)22-26-42(49(46,47)33-20-18-31(39)19-21-33)32(27-43)17-12-25-38(23-10-11-24-38)41-36(44)35(40-37(45)48-3)34(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,13-16,18-21,28,32,34-35,43H,10-12,17,22-27,39H2,1-3H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 692.92 g/mol, XLogP of 5.82, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[1-[(4S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-5-hydroxypentyl]cyclopentyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 59280334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).