N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide

C27H35N5O2 — CID 57270289

IUPACN-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NC(c1ccccc1)c1[nH]nc2ccccc12
InChIInChI=1S/C27H35N5O2/c1-19(2)18-23(28-27(34)32-16-10-3-4-11-17-32)26(33)29-24(20-12-6-5-7-13-20)25-21-14-8-9-15-22(21)30-31-25/h5-9,12-15,19,23-24H,3-4,10-11,16-18H2,1-2H3,(H,28,34)(H,29,33)(H,30,31)/t23-,24?/m0/s1
InChIKeyTUNCZUJEZLQQFV-UXMRNZNESA-N
MW461.61 g/mol
LogP4.77
Rot. Bonds7

About N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide

N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide (PubChem CID 57270289) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
PubChem CID57270289
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NC(c1ccccc1)c1[nH]nc2ccccc12
InChIInChI=1S/C27H35N5O2/c1-19(2)18-23(28-27(34)32-16-10-3-4-11-17-32)26(33)29-24(20-12-6-5-7-13-20)25-21-14-8-9-15-22(21)30-31-25/h5-9,12-15,19,23-24H,3-4,10-11,16-18H2,1-2H3,(H,28,34)(H,29,33)(H,30,31)/t23-,24?/m0/s1
InChIKeyTUNCZUJEZLQQFV-UXMRNZNESA-N
XLogP4.77
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 23388414
N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide
CID 59913951
N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]piperidine-1-carboxamide
CID 118731992
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 67778576
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate
CID 23680067
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 10603414
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 10840476
N-benzhydryl-4-[(1S)-1-piperidin-1-ylethyl]piperazine-1-carboxamide
CID 69018260
(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 69164400
N-[1-[[1-(1,3-benzothiazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 22721671

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide (CID 57270289) is N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NC(c1ccccc1)c1[nH]nc2ccccc12.
What is the InChIKey of N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The InChIKey is TUNCZUJEZLQQFV-UXMRNZNESA-N. The full InChI is InChI=1S/C27H35N5O2/c1-19(2)18-23(28-27(34)32-16-10-3-4-11-17-32)26(33)29-24(20-12-6-5-7-13-20)25-21-14-8-9-15-22(21)30-31-25/h5-9,12-15,19,23-24H,3-4,10-11,16-18H2,1-2H3,(H,28,34)(H,29,33)(H,30,31)/t23-,24?/m0/s1.
What are the key properties of N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2H-indazol-3-yl(phenyl)methyl]amino]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 57270289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).