(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C26H44N4O7S2 — CID 54167257

IUPAC(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@@H]1CCCN1)C(C)(C)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C26H44N4O7S2/c1-18(2)16-30(39(6,36)37)17-22(31)21(15-19-11-8-7-9-12-19)28-25(33)23(26(3,4)38(5,34)35)29-24(32)20-13-10-14-27-20/h7-9,11-12,18,20-23,27,31H,10,13-17H2,1-6H3,(H,28,33)(H,29,32)/t20-,21-,22?,23?/m0/s1
InChIKeyOSNIEQROBBGESO-SIYKVTCMSA-N
MW588.79 g/mol
LogP0.05
Rot. Bonds14

About (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 54167257) has the molecular formula C26H44N4O7S2 and a molecular weight of 588.79 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID54167257
Molecular FormulaC26H44N4O7S2
Molecular Weight588.79 g/mol
Exact Mass588.27
IUPAC Name(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@@H]1CCCN1)C(C)(C)S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C26H44N4O7S2/c1-18(2)16-30(39(6,36)37)17-22(31)21(15-19-11-8-7-9-12-19)28-25(33)23(26(3,4)38(5,34)35)29-24(32)20-13-10-14-27-20/h7-9,11-12,18,20-23,27,31H,10,13-17H2,1-6H3,(H,28,33)(H,29,32)/t20-,21-,22?,23?/m0/s1
InChIKeyOSNIEQROBBGESO-SIYKVTCMSA-N
XLogP0.05
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-(methylamino)propanoylamino]-3-methylsulfonylbutanamide
CID 59890703
N-[3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methylpropanamide
CID 70870510
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide
CID 164618374
(2S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59886305
2-[[2-(dimethylamino)acetyl]amino]-N-[3-hydroxy-4-[3-methylbutyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 23385607
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 10643197
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10122589
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopropanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10283023
(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
CID 54550060
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 54167257) is (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)[C@@H]1CCCN1)C(C)(C)S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OSNIEQROBBGESO-SIYKVTCMSA-N. The full InChI is InChI=1S/C26H44N4O7S2/c1-18(2)16-30(39(6,36)37)17-22(31)21(15-19-11-8-7-9-12-19)28-25(33)23(26(3,4)38(5,34)35)29-24(32)20-13-10-14-27-20/h7-9,11-12,18,20-23,27,31H,10,13-17H2,1-6H3,(H,28,33)(H,29,32)/t20-,21-,22?,23?/m0/s1.
What are the key properties of (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 588.79 g/mol, XLogP of 0.05, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[(2S)-3-hydroxy-4-[2-methylpropyl(methylsulfonyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).