2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid

C35H38N2O4 — CID 22457599

IUPAC2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)O)CCC(C)N1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C35H38N2O4/c1-23(2)18-31-34(39)36(32(35(40)41)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)37(31)33(38)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H,40,41)
InChIKeyVJTOLFRXBFXPAT-UHFFFAOYSA-N
MW550.70 g/mol
LogP6.10
Rot. Bonds8

About 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid

2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 22457599) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid
PubChem CID22457599
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)O)CCC(C)N1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C35H38N2O4/c1-23(2)18-31-34(39)36(32(35(40)41)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)37(31)33(38)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H,40,41)
InChIKeyVJTOLFRXBFXPAT-UHFFFAOYSA-N
XLogP6.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
CID 22457595
2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
CID 75016928
2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
CID 75016958
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344097
2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 22457594
methyl (2S)-2-[(3S)-3-methyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132165
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716
1-[(5S)-2-benzyl-4,5-dimethylpiperazin-1-yl]-2-naphthalen-2-ylethanone
CID 143412464
2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210268
(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210267
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 58737071

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid (CID 22457599) is 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid is CC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)O)CCC(C)N1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is VJTOLFRXBFXPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-23(2)18-31-34(39)36(32(35(40)41)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)37(31)33(38)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H,40,41).
What are the key properties of 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid?
2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 550.70 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 22457599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).