N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide

C30H35N3O3 — CID 67573999

IUPACN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide
SMILESCC1CCCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)N(OCc2ccccc2)C1
InChIInChI=1S/C30H35N3O3/c1-23-12-11-19-28(33(21-23)36-22-25-15-7-3-8-16-25)30(35)32-27(20-24-13-5-2-6-14-24)29(34)31-26-17-9-4-10-18-26/h2-10,13-18,23,27-28H,11-12,19-22H2,1H3,(H,31,34)(H,32,35)/t23?,27-,28?/m0/s1
InChIKeyUUMOMIOINCNCGE-ZHAXYGCDSA-N
MW485.63 g/mol
LogP4.97
Rot. Bonds9

About N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide

N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide (PubChem CID 67573999) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide
PubChem CID67573999
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide
SMILESCC1CCCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)N(OCc2ccccc2)C1
InChIInChI=1S/C30H35N3O3/c1-23-12-11-19-28(33(21-23)36-22-25-15-7-3-8-16-25)30(35)32-27(20-24-13-5-2-6-14-24)29(34)31-26-17-9-4-10-18-26/h2-10,13-18,23,27-28H,11-12,19-22H2,1H3,(H,31,34)(H,32,35)/t23?,27-,28?/m0/s1
InChIKeyUUMOMIOINCNCGE-ZHAXYGCDSA-N
XLogP4.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-anilino-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 119184676
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
methyl (2R)-2-[[(2S,6S)-1-benzyl-6-methylpiperidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10763209
1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
N-[(2R)-1-oxo-3-phenyl-1-(3,4,5-trimethoxyanilino)propan-2-yl]cyclohexanecarboxamide
CID 41170779
methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 39995976
tert-butyl (2R)-2-[4-[[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124554785
1-(2-aminopropanoyl)-N-[1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 4964862
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 70180367

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide?
The IUPAC name of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide (CID 67573999) is N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide is CC1CCCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)N(OCc2ccccc2)C1.
What is the InChIKey of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide?
The InChIKey is UUMOMIOINCNCGE-ZHAXYGCDSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-23-12-11-19-28(33(21-23)36-22-25-15-7-3-8-16-25)30(35)32-27(20-24-13-5-2-6-14-24)29(34)31-26-17-9-4-10-18-26/h2-10,13-18,23,27-28H,11-12,19-22H2,1H3,(H,31,34)(H,32,35)/t23?,27-,28?/m0/s1.
What are the key properties of N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide?
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-6-methyl-1-phenylmethoxyazepane-2-carboxamide is sourced from PubChem (CID 67573999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).