N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C24H27N5O4 — CID 162466407

IUPACN-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(C#N)Cc3ccc[nH]c3=O)cc12
InChIInChI=1S/C24H27N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4-9,12,14,16,19,28H,10-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t16?,19-/m0/s1
InChIKeyHDUPXFXNXXHNTE-CVMIBEPCSA-N
MW449.51 g/mol
LogP2.26
Rot. Bonds9

About N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 162466407) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID162466407
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(C#N)Cc3ccc[nH]c3=O)cc12
InChIInChI=1S/C24H27N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4-9,12,14,16,19,28H,10-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t16?,19-/m0/s1
InChIKeyHDUPXFXNXXHNTE-CVMIBEPCSA-N
XLogP2.26
TPSA139.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(1S)-1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158044758
N-[(2S)-1-[[(1S)-1-cyano-2-pyridin-3-ylethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396201
N-[1-[[1-cyano-2-(1-methylimidazol-4-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162479409
N-[(2S)-1-[[(1S)-1-cyano-2-(2H-indazol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396204
N-[1-[[1-cyano-2-(2-oxo-3H-benzimidazol-1-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162478815
N-[(2S)-1-[[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 162396181
(2R)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-2-yl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 159796246
N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-pyrrolidin-1-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749480
N-[(2S)-1-[[(2S)-1-cyano-1-(1,3-dihydroisoindol-2-yl)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166749589
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
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
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 162466407) is N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(C#N)Cc3ccc[nH]c3=O)cc12.
What is the InChIKey of N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is HDUPXFXNXXHNTE-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-14(2)10-19(23(31)27-16(13-25)11-15-6-5-9-26-22(15)30)29-24(32)20-12-17-18(28-20)7-4-8-21(17)33-3/h4-9,12,14,16,19,28H,10-11H2,1-3H3,(H,26,30)(H,27,31)(H,29,32)/t16?,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 162466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).