(5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid

C32H39N3O4 — CID 155473419

IUPAC(5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid
SMILESCC1CN(C(=O)N(c2ccccc2)C2C=CC=CC2)CCN(C(=O)C2(C3=CC=CCC3)CCCC2)[C@@H]1C(=O)O
InChIInChI=1S/C32H39N3O4/c1-24-23-33(31(39)35(26-15-7-3-8-16-26)27-17-9-4-10-18-27)21-22-34(28(24)29(36)37)30(38)32(19-11-12-20-32)25-13-5-2-6-14-25/h2-5,7-10,13,15-17,24,27-28H,6,11-12,14,18-23H2,1H3,(H,36,37)/t24?,27?,28-/m0/s1
InChIKeyGVRMYNMLDJSZLY-NMPMCGMKSA-N
MW529.68 g/mol
LogP5.57
Rot. Bonds5

About (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid

(5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid (PubChem CID 155473419) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid
PubChem CID155473419
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Name(5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid
SMILESCC1CN(C(=O)N(c2ccccc2)C2C=CC=CC2)CCN(C(=O)C2(C3=CC=CCC3)CCCC2)[C@@H]1C(=O)O
InChIInChI=1S/C32H39N3O4/c1-24-23-33(31(39)35(26-15-7-3-8-16-26)27-17-9-4-10-18-27)21-22-34(28(24)29(36)37)30(38)32(19-11-12-20-32)25-13-5-2-6-14-25/h2-5,7-10,13,15-17,24,27-28H,6,11-12,14,18-23H2,1H3,(H,36,37)/t24?,27?,28-/m0/s1
InChIKeyGVRMYNMLDJSZLY-NMPMCGMKSA-N
XLogP5.57
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid?
The IUPAC name of (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid (CID 155473419) is (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid.
What is the SMILES notation for (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid?
The canonical SMILES for (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid is CC1CN(C(=O)N(c2ccccc2)C2C=CC=CC2)CCN(C(=O)C2(C3=CC=CCC3)CCCC2)[C@@H]1C(=O)O.
What is the InChIKey of (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid?
The InChIKey is GVRMYNMLDJSZLY-NMPMCGMKSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-24-23-33(31(39)35(26-15-7-3-8-16-26)27-17-9-4-10-18-27)21-22-34(28(24)29(36)37)30(38)32(19-11-12-20-32)25-13-5-2-6-14-25/h2-5,7-10,13,15-17,24,27-28H,6,11-12,14,18-23H2,1H3,(H,36,37)/t24?,27?,28-/m0/s1.
What are the key properties of (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid?
(5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid has a molecular weight of 529.68 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(1-cyclohexa-1,3-dien-1-ylcyclopentanecarbonyl)-1-[cyclohexa-2,4-dien-1-yl(phenyl)carbamoyl]-6-methyl-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 155473419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).