7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid

C24H31N3O4 — CID 143318959

IUPAC7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid
SMILESC=C(N)/C(C)=C/C1=C(C)C(C[C@@H](C)NCC=O)(C(=O)O)c2ccc(C(N)=O)cc2CC1
InChIInChI=1S/C24H31N3O4/c1-14(17(4)25)11-18-5-6-19-12-20(22(26)29)7-8-21(19)24(16(18)3,23(30)31)13-15(2)27-9-10-28/h7-8,10-12,15,27H,4-6,9,13,25H2,1-3H3,(H2,26,29)(H,30,31)/b14-11+/t15-,24?/m1/s1
InChIKeyGSOWOFHVOFHNRV-MBVPJQRPSA-N
MW425.53 g/mol
LogP2.36
Rot. Bonds9

About 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid

7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid (PubChem CID 143318959) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid
PubChem CID143318959
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid
SMILESC=C(N)/C(C)=C/C1=C(C)C(C[C@@H](C)NCC=O)(C(=O)O)c2ccc(C(N)=O)cc2CC1
InChIInChI=1S/C24H31N3O4/c1-14(17(4)25)11-18-5-6-19-12-20(22(26)29)7-8-21(19)24(16(18)3,23(30)31)13-15(2)27-9-10-28/h7-8,10-12,15,27H,4-6,9,13,25H2,1-3H3,(H2,26,29)(H,30,31)/b14-11+/t15-,24?/m1/s1
InChIKeyGSOWOFHVOFHNRV-MBVPJQRPSA-N
XLogP2.36
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid?
The IUPAC name of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid (CID 143318959) is 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid is C=C(N)/C(C)=C/C1=C(C)C(C[C@@H](C)NCC=O)(C(=O)O)c2ccc(C(N)=O)cc2CC1.
What is the InChIKey of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid?
The InChIKey is GSOWOFHVOFHNRV-MBVPJQRPSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-14(17(4)25)11-18-5-6-19-12-20(22(26)29)7-8-21(19)24(16(18)3,23(30)31)13-15(2)27-9-10-28/h7-8,10-12,15,27H,4-6,9,13,25H2,1-3H3,(H2,26,29)(H,30,31)/b14-11+/t15-,24?/m1/s1.
What are the key properties of 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid?
7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-2-carbamoyl-6-methyl-5-[(2R)-2-(2-oxoethylamino)propyl]-8,9-dihydrobenzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 143318959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).