(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide

C21H33N3O3 — CID 165078541

IUPAC(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide
SMILESCC(C)C[C@H](CC(=O)C1CCCN1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O
InChIInChI=1S/C21H33N3O3/c1-14(2)10-16(12-20(26)18-7-5-9-23-18)21(27)24-17(13-22)11-15-6-3-4-8-19(15)25/h14-18,23H,3-12H2,1-2H3,(H,24,27)/t15-,16+,17-,18?/m0/s1
InChIKeyUSPPYVNYZMBROT-KTGAGVNESA-N
MW375.51 g/mol
LogP2.52
Rot. Bonds9

About (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide

(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide (PubChem CID 165078541) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide
PubChem CID165078541
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide
SMILESCC(C)C[C@H](CC(=O)C1CCCN1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O
InChIInChI=1S/C21H33N3O3/c1-14(2)10-16(12-20(26)18-7-5-9-23-18)21(27)24-17(13-22)11-15-6-3-4-8-19(15)25/h14-18,23H,3-12H2,1-2H3,(H,24,27)/t15-,16+,17-,18?/m0/s1
InChIKeyUSPPYVNYZMBROT-KTGAGVNESA-N
XLogP2.52
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate
CID 167688567
N-(3-hydroxy-2-oxopropyl)-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide
CID 58319605
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
CID 159188016
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-4-(4-methoxy-1H-indol-2-yl)-2-[(1-methylcyclopropyl)methyl]-4-oxobutanamide
CID 163621061
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(2R,5S)-6-(4-fluorophenyl)-5-methyl-2-(2-methylpropyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hexanamide
CID 158482074
4-methyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]pentanamide
CID 167600451
N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 82287124
(2R)-4-(7-bromo-6-fluoro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide
CID 163432800
(E,2R)-6-(4-chloro-2-fluorophenyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2-methylpropyl)-4-oxohex-5-enamide
CID 157157263

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide?
The IUPAC name of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide (CID 165078541) is (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide?
The canonical SMILES for (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide is CC(C)C[C@H](CC(=O)C1CCCN1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.
What is the InChIKey of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide?
The InChIKey is USPPYVNYZMBROT-KTGAGVNESA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14(2)10-16(12-20(26)18-7-5-9-23-18)21(27)24-17(13-22)11-15-6-3-4-8-19(15)25/h14-18,23H,3-12H2,1-2H3,(H,24,27)/t15-,16+,17-,18?/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide?
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide has a molecular weight of 375.51 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide is sourced from PubChem (CID 165078541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).