N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide

C20H27N7O3 — CID 170021615

IUPACN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(O)c1nc2ccncc2[nH]1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C20H27N7O3/c1-11(2)7-15(19(29)24-13(9-21)8-12-3-6-23-18(12)28)27-20(30)17-25-14-4-5-22-10-16(14)26-17/h4-5,10-13,15,20,27,30H,3,6-8H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
InChIKeyQPTHBWYJSVYBJU-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.49
Rot. Bonds9

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide (PubChem CID 170021615) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide
PubChem CID170021615
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC NameN-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(O)c1nc2ccncc2[nH]1)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C20H27N7O3/c1-11(2)7-15(19(29)24-13(9-21)8-12-3-6-23-18(12)28)27-20(30)17-25-14-4-5-22-10-16(14)26-17/h4-5,10-13,15,20,27,30H,3,6-8H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
InChIKeyQPTHBWYJSVYBJU-UHFFFAOYSA-N
XLogP0.49
TPSA155.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
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-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanamide
CID 175871114
N-[(2S,5R)-5-cyano-1-cyclopropyl-3-oxo-6-[(3R)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3H-imidazo[4,5-c]pyridine-2-carboxamide
CID 166749628
(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
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
(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-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]pentanamide
CID 171530282
N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162466359
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
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-propoxy-1H-indole-2-carboxamide
CID 162396238

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide?
The IUPAC name of 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) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide?
The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide is CC(C)CC(NC(O)c1nc2ccncc2[nH]1)C(=O)NC(C#N)CC1CCNC1=O.
What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide?
The InChIKey is QPTHBWYJSVYBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-11(2)7-15(19(29)24-13(9-21)8-12-3-6-23-18(12)28)27-20(30)17-25-14-4-5-22-10-16(14)26-17/h4-5,10-13,15,20,27,30H,3,6-8H2,1-2H3,(H,23,28)(H,24,29)(H,25,26).
What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide?
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide has a molecular weight of 413.48 g/mol, XLogP of 0.49, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[hydroxy(3H-imidazo[4,5-c]pyridin-2-yl)methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 170021615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).