(2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide

C41H48N6O7S — CID 91546386

IUPAC(2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc(CN=O)cc1CC1CCC1)n1cc(O)n(Cc2ccnc3ccccc23)c1=O
InChIInChI=1S/C41H48N6O7S/c1-3-27(2)39(47-26-38(49)46(41(47)51)25-31-18-19-42-34-15-8-7-14-33(31)34)40(50)45-35(22-29-10-5-4-6-11-29)36(48)24-44-55(53,54)37-17-16-30(23-43-52)21-32(37)20-28-12-9-13-28/h4-8,10-11,14-19,21,26-28,35-36,39,44,48-49H,3,9,12-13,20,22-25H2,1-2H3,(H,45,50)/t27-,35-,36+,39-/m0/s1
InChIKeyFXJAYKHBONVSIP-FMXCAHFESA-N
MW768.94 g/mol
LogP5.22
Rot. Bonds18

About (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide

(2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide (PubChem CID 91546386) has the molecular formula C41H48N6O7S and a molecular weight of 768.94 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide
PubChem CID91546386
Molecular FormulaC41H48N6O7S
Molecular Weight768.94 g/mol
Exact Mass768.33
IUPAC Name(2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc(CN=O)cc1CC1CCC1)n1cc(O)n(Cc2ccnc3ccccc23)c1=O
InChIInChI=1S/C41H48N6O7S/c1-3-27(2)39(47-26-38(49)46(41(47)51)25-31-18-19-42-34-15-8-7-14-33(31)34)40(50)45-35(22-29-10-5-4-6-11-29)36(48)24-44-55(53,54)37-17-16-30(23-43-52)21-32(37)20-28-12-9-13-28/h4-8,10-11,14-19,21,26-28,35-36,39,44,48-49H,3,9,12-13,20,22-25H2,1-2H3,(H,45,50)/t27-,35-,36+,39-/m0/s1
InChIKeyFXJAYKHBONVSIP-FMXCAHFESA-N
XLogP5.22
TPSA184.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
CID 91399726
(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-4-[cyclopentylmethyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
CID 90894142
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide
CID 91252980
[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl] butanoate
CID 91094851
2-[2-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-methoxy-2-(2-methylpropyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxa-2,6-diazabicyclo[2.1.1]hexan-6-yl]acetic acid
CID 91300449
[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67408936
[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67408939
methyl N-[1-[[4-hydroxy-5-[[2-[4-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazol-1-yl]-3-methylpentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90805598
N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
CID 140559551
(2S,3S)-2-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
CID 90764099
[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686886
(2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
CID 68685801

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide (CID 91546386) is (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc(CN=O)cc1CC1CCC1)n1cc(O)n(Cc2ccnc3ccccc23)c1=O.
What is the InChIKey of (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide?
The InChIKey is FXJAYKHBONVSIP-FMXCAHFESA-N. The full InChI is InChI=1S/C41H48N6O7S/c1-3-27(2)39(47-26-38(49)46(41(47)51)25-31-18-19-42-34-15-8-7-14-33(31)34)40(50)45-35(22-29-10-5-4-6-11-29)36(48)24-44-55(53,54)37-17-16-30(23-43-52)21-32(37)20-28-12-9-13-28/h4-8,10-11,14-19,21,26-28,35-36,39,44,48-49H,3,9,12-13,20,22-25H2,1-2H3,(H,45,50)/t27-,35-,36+,39-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide?
(2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide has a molecular weight of 768.94 g/mol, XLogP of 5.22, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S,3R)-4-[[2-(cyclobutylmethyl)-4-(nitrosomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylpentanamide is sourced from PubChem (CID 91546386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).