(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide

C36H43N5O6S — CID 508305

IUPAC(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
SMILESCNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H43N5O6S/c1-25(2)20-21-41(48(46,47)28-15-8-5-9-16-28)24-33(42)31(22-26-12-6-4-7-13-26)39-36(45)32(23-34(43)37-3)40-35(44)30-19-18-27-14-10-11-17-29(27)38-30/h4-19,25,31-33,42H,20-24H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t31-,32-,33+/m0/s1
InChIKeyMWDWAPFGCHBJMH-XFCANUNOSA-N
MW673.84 g/mol
LogP3.29
Rot. Bonds16

About (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 508305) has the molecular formula C36H43N5O6S and a molecular weight of 673.84 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID508305
Molecular FormulaC36H43N5O6S
Molecular Weight673.84 g/mol
Exact Mass673.29
IUPAC Name(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
SMILESCNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H43N5O6S/c1-25(2)20-21-41(48(46,47)28-15-8-5-9-16-28)24-33(42)31(22-26-12-6-4-7-13-26)39-36(45)32(23-34(43)37-3)40-35(44)30-19-18-27-14-10-11-17-29(27)38-30/h4-19,25,31-33,42H,20-24H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t31-,32-,33+/m0/s1
InChIKeyMWDWAPFGCHBJMH-XFCANUNOSA-N
XLogP3.29
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.84
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 54127415
[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
N-[1-[[4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-methylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 20819835
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 67678027
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 19592270
N-[(2S)-4-[benzenesulfonyl(pyridin-4-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57078938
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 503065
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide (CID 508305) is (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide is CNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is MWDWAPFGCHBJMH-XFCANUNOSA-N. The full InChI is InChI=1S/C36H43N5O6S/c1-25(2)20-21-41(48(46,47)28-15-8-5-9-16-28)24-33(42)31(22-26-12-6-4-7-13-26)39-36(45)32(23-34(43)37-3)40-35(44)30-19-18-27-14-10-11-17-29(27)38-30/h4-19,25,31-33,42H,20-24H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t31-,32-,33+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide?
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 673.84 g/mol, XLogP of 3.29, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 508305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).