(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide

C23H28N4O4S — CID 175871114

IUPAC(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC(C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H28N4O4S/c1-15(2)11-21(23(29)26-19(14-24)12-18-9-10-25-22(18)28)27-32(30,31)20-8-7-16-5-3-4-6-17(16)13-20/h3-8,13,15,18-19,21,27H,9-12H2,1-2H3,(H,25,28)(H,26,29)/t18-,19?,21-/m0/s1
InChIKeyCVKKAJZVMKVQCJ-GCSLORGYSA-N
MW456.57 g/mol
LogP2.07
Rot. Bonds9

About (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide

(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide (PubChem CID 175871114) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
PubChem CID175871114
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC(C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H28N4O4S/c1-15(2)11-21(23(29)26-19(14-24)12-18-9-10-25-22(18)28)27-32(30,31)20-8-7-16-5-3-4-6-17(16)13-20/h3-8,13,15,18-19,21,27H,9-12H2,1-2H3,(H,25,28)(H,26,29)/t18-,19?,21-/m0/s1
InChIKeyCVKKAJZVMKVQCJ-GCSLORGYSA-N
XLogP2.07
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)amino]pentanamide
CID 166494866
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163283339
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
CID 159188016
N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 166893372
(4,4-difluorocyclohexyl)methyl N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 163558365
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide
CID 170021615
2-[(4-amino-3-chloro-2-methyliminopent-3-enoyl)amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide
CID 174046535

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide?
The IUPAC name of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide (CID 175871114) is (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide?
The canonical SMILES for (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide is CC(C)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC(C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide?
The InChIKey is CVKKAJZVMKVQCJ-GCSLORGYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15(2)11-21(23(29)26-19(14-24)12-18-9-10-25-22(18)28)27-32(30,31)20-8-7-16-5-3-4-6-17(16)13-20/h3-8,13,15,18-19,21,27H,9-12H2,1-2H3,(H,25,28)(H,26,29)/t18-,19?,21-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide?
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide has a molecular weight of 456.57 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 175871114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).