2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

C31H37N3O3 — CID 75016928

IUPAC2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-21(2)17-28-31(37)33(16-15-22(3)34(28)29(35)20-23-9-5-4-6-10-23)27(30(32)36)19-24-13-14-25-11-7-8-12-26(25)18-24/h4-14,18,21-22,27-28H,15-17,19-20H2,1-3H3,(H2,32,36)
InChIKeyWBTAHXUCBNIOHJ-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.34
Rot. Bonds8

About 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (PubChem CID 75016928) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
PubChem CID75016928
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
SMILESCC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-21(2)17-28-31(37)33(16-15-22(3)34(28)29(35)20-23-9-5-4-6-10-23)27(30(32)36)19-24-13-14-25-11-7-8-12-26(25)18-24/h4-14,18,21-22,27-28H,15-17,19-20H2,1-3H3,(H2,32,36)
InChIKeyWBTAHXUCBNIOHJ-UHFFFAOYSA-N
XLogP4.34
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.34
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-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
CID 75016958
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
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
2-[5-methyl-2-oxo-3-phenyl-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 22457594
(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
2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 142924901
2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210140
(2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69208399
methyl (2S)-2-[(3S)-3-methyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate
CID 25132165
2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69211175
N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 90890968

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The IUPAC name of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide (CID 75016928) is 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is CC(C)CC1C(=O)N(C(Cc2ccc3ccccc3c2)C(N)=O)CCC(C)N1C(=O)Cc1ccccc1.
What is the InChIKey of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
The InChIKey is WBTAHXUCBNIOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-21(2)17-28-31(37)33(16-15-22(3)34(28)29(35)20-23-9-5-4-6-10-23)27(30(32)36)19-24-13-14-25-11-7-8-12-26(25)18-24/h4-14,18,21-22,27-28H,15-17,19-20H2,1-3H3,(H2,32,36).
What are the key properties of 2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide?
2-[5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide has a molecular weight of 499.66 g/mol, XLogP of 4.34, 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)-2-oxo-4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 75016928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).