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

C27H27N5O4 — CID 10458074

IUPAC2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
InChIInChI=1S/C27H27N5O4/c28-25(29)18-6-9-21(10-7-18)30-26(35)19-8-11-22-20(14-19)16-32(13-12-17-4-2-1-3-5-17)27(36)23(31-22)15-24(33)34/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
InChIKeyNGJVQDDXILMUHF-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.06
Rot. Bonds8

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

2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 10458074) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID10458074
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
InChIInChI=1S/C27H27N5O4/c28-25(29)18-6-9-21(10-7-18)30-26(35)19-8-11-22-20(14-19)16-32(13-12-17-4-2-1-3-5-17)27(36)23(31-22)15-24(33)34/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
InChIKeyNGJVQDDXILMUHF-UHFFFAOYSA-N
XLogP3.06
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 10458074) is 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is NGJVQDDXILMUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c28-25(29)18-6-9-21(10-7-18)30-26(35)19-8-11-22-20(14-19)16-32(13-12-17-4-2-1-3-5-17)27(36)23(31-22)15-24(33)34/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34).
What are the key properties of 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 485.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 10458074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).