2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C29H30N4O4 — CID 10074635

IUPAC2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)CC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
InChIKeyRIDAEANAMCADNQ-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.47
Rot. Bonds8

About 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 10074635) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
PubChem CID10074635
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)CC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
InChIKeyRIDAEANAMCADNQ-UHFFFAOYSA-N
XLogP3.47
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 10074635) is 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)CC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
The InChIKey is RIDAEANAMCADNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35).
What are the key properties of 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?
2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 498.58 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylphenyl)-methylcarbamoyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 10074635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).