N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide

C28H40N2O5S — CID 58359231

IUPACN-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H40N2O5S/c1-5-21(3)19-30(36(34,35)25-15-12-22(4)13-16-25)20-27(32)26(18-23-10-8-7-9-11-23)29-28(33)17-14-24(31)6-2/h7-13,15-16,21,26-27,32H,5-6,14,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1
InChIKeyPRHYVRKRKVEAMD-NJTBCWBZSA-N
MW516.70 g/mol
LogP3.88
Rot. Bonds15

About N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide

N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide (PubChem CID 58359231) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
PubChem CID58359231
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H40N2O5S/c1-5-21(3)19-30(36(34,35)25-15-12-22(4)13-16-25)20-27(32)26(18-23-10-8-7-9-11-23)29-28(33)17-14-24(31)6-2/h7-13,15-16,21,26-27,32H,5-6,14,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1
InChIKeyPRHYVRKRKVEAMD-NJTBCWBZSA-N
XLogP3.88
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58358970
1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
CID 58359084
N-[(2S,3R)-4-[furan-2-ylsulfonyl(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359138
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58358964
methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
CID 44581977
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
2-[(2,2-dichloroacetyl)amino]ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 25095083

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide (CID 58359231) is N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide is CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The InChIKey is PRHYVRKRKVEAMD-NJTBCWBZSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-5-21(3)19-30(36(34,35)25-15-12-22(4)13-16-25)20-27(32)26(18-23-10-8-7-9-11-23)29-28(33)17-14-24(31)6-2/h7-13,15-16,21,26-27,32H,5-6,14,17-20H2,1-4H3,(H,29,33)/t21-,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide?
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide has a molecular weight of 516.70 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 58359231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).