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

C35H38N2O4 — CID 21340820

IUPAC(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@H](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)/t24-,31+,32+/m1/s1
InChIKeyVJTOLFRXBFXPAT-OBVGZQLQSA-N
MW550.70 g/mol
LogP6.10
Rot. Bonds8

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

(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 21340820) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S)-2-[(3S,5R)-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 Name(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid
PubChem CID21340820
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@H](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)/t24-,31+,32+/m1/s1
InChIKeyVJTOLFRXBFXPAT-OBVGZQLQSA-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

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

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Related Compounds

(4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid
CID 156599548
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-naphthalen-1-ylacetyl)amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635200
3-[4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid
CID 10599697
2-[(2-Naphthalen-2-ylacetyl)amino]-3-phenylpropanoic acid
CID 44601509
N-[1-{1-[2-Carbamoyl-1-(3-naphthalen-1-yl-propylcarbamoyl)-ethylcarbamoyl]-cyclohexylcarbamoyl}-2-(4-carboxymethyl-phenyl)-ethyl]-oxalamic acid
CID 10032662
N-[(R)-1-{1-[(S)-2-Carbamoyl-1-(3-naphthalen-1-yl-propylcarbamoyl)-ethylcarbamoyl]-cyclohexylcarbamoyl}-2-(4-carboxymethyl-phenyl)-ethyl]-oxalamic acid
CID 44344501
(S)-2-((3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-phenylacetyl-[1,4]diazepan-1-yl)-3-naphthalen-2-yl-propionamide
CID 44364557
2-((S)-3-Carbamoyl-2-{15-[(S)-1-((R)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-methyl-butylcarbamoyl]-pentadecanoylamino}-propionylamino)-3-naphthalen-2-yl-propionic acid
CID 44401357
6-((2S,5S,8S,11S)-2-benzyl-11-isobutyl-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl)hexanoic acid
CID 44598288
(S)-2-[(3S,5R)-3-Isobutyl-5-methyl-4-(2-naphthalen-2-yl-acetyl)-2-oxo-[1,4]diazepan-1-yl]-3-naphthalen-2-yl-propionamide
CID 21340819
US10301286, Example 6
CID 134583891
US10301286, Example 9
CID 134583899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,5R)-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 (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid (CID 21340820) is (2S)-2-[(3S,5R)-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 (2S)-2-[(3S,5R)-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 (2S)-2-[(3S,5R)-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)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[(3S,5R)-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-OBVGZQLQSA-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)/t24-,31+,32+/m1/s1.
What are the key properties of (2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-4-(2-naphthalen-2-ylacetyl)-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[(3S,5R)-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 (2S)-2-[(3S,5R)-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 21340820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).