N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide

C24H30N6O3 — CID 167141632

IUPACN-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ncc(-c2ccccc2)[nH]1)C(=O)N[C@H](C#N)CC1CCCNC1=O
InChIInChI=1S/C24H30N6O3/c1-15(2)11-19(23(32)28-18(13-25)12-17-9-6-10-26-22(17)31)30-24(33)21-27-14-20(29-21)16-7-4-3-5-8-16/h3-5,7-8,14-15,17-19H,6,9-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,30,33)/t17?,18-,19-/m0/s1
InChIKeyKGKJBLOLNGIBPP-MNNMKWMVSA-N
MW450.54 g/mol
LogP2.15
Rot. Bonds9

About N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide (PubChem CID 167141632) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
PubChem CID167141632
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ncc(-c2ccccc2)[nH]1)C(=O)N[C@H](C#N)CC1CCCNC1=O
InChIInChI=1S/C24H30N6O3/c1-15(2)11-19(23(32)28-18(13-25)12-17-9-6-10-26-22(17)31)30-24(33)21-27-14-20(29-21)16-7-4-3-5-8-16/h3-5,7-8,14-15,17-19H,6,9-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,30,33)/t17?,18-,19-/m0/s1
InChIKeyKGKJBLOLNGIBPP-MNNMKWMVSA-N
XLogP2.15
TPSA139.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 164544191
5-(3-chlorophenyl)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-imidazole-2-carboxamide
CID 163283317
pyridin-2-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167213521
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-(cyclohexylsulfonylamino)-4-methylpentanamide
CID 164544272
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 162479487
4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 166745026
trans-(1R,2R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 164544161
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
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
(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
3-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7H-cyclopenta[c]pyridine-6-carboxamide
CID 167708429

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide (CID 167141632) is N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide is CC(C)C[C@H](NC(=O)c1ncc(-c2ccccc2)[nH]1)C(=O)N[C@H](C#N)CC1CCCNC1=O.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide?
The InChIKey is KGKJBLOLNGIBPP-MNNMKWMVSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15(2)11-19(23(32)28-18(13-25)12-17-9-6-10-26-22(17)31)30-24(33)21-27-14-20(29-21)16-7-4-3-5-8-16/h3-5,7-8,14-15,17-19H,6,9-12H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)(H,30,33)/t17?,18-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide?
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 167141632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).