2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C47H41N5O4 — CID 174304221

IUPAC2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)N(Cc2cccc4c2ccc2c5ccccc5ccc42)C(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C47H41N5O4/c1-50(36-19-16-32(17-20-36)45(48)49)46(55)33-14-15-35-28-51(25-24-30-8-3-2-4-9-30)47(56)43(27-44(53)54)52(42(35)26-33)29-34-11-7-13-39-38(34)22-23-40-37-12-6-5-10-31(37)18-21-41(39)40/h2-23,26,43H,24-25,27-29H2,1H3,(H3,48,49)(H,53,54)
InChIKeyYABXOKLVMLVCRL-UHFFFAOYSA-N
MW739.88 g/mol
LogP8.14
Rot. Bonds10

About 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 174304221) has the molecular formula C47H41N5O4 and a molecular weight of 739.88 g/mol. Its IUPAC name is 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID174304221
Molecular FormulaC47H41N5O4
Molecular Weight739.88 g/mol
Exact Mass739.32
IUPAC Name2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)N(Cc2cccc4c2ccc2c5ccccc5ccc42)C(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C47H41N5O4/c1-50(36-19-16-32(17-20-36)45(48)49)46(55)33-14-15-35-28-51(25-24-30-8-3-2-4-9-30)47(56)43(27-44(53)54)52(42(35)26-33)29-34-11-7-13-39-38(34)22-23-40-37-12-6-5-10-31(37)18-21-41(39)40/h2-23,26,43H,24-25,27-29H2,1H3,(H3,48,49)(H,53,54)
InChIKeyYABXOKLVMLVCRL-UHFFFAOYSA-N
XLogP8.14
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 174304221) is 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(N(C)C(=O)c2ccc3c(c2)N(Cc2cccc4c2ccc2c5ccccc5ccc42)C(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is YABXOKLVMLVCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N5O4/c1-50(36-19-16-32(17-20-36)45(48)49)46(55)33-14-15-35-28-51(25-24-30-8-3-2-4-9-30)47(56)43(27-44(53)54)52(42(35)26-33)29-34-11-7-13-39-38(34)22-23-40-37-12-6-5-10-31(37)18-21-41(39)40/h2-23,26,43H,24-25,27-29H2,1H3,(H3,48,49)(H,53,54).
What are the key properties of 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 739.88 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-carbamimidoylphenyl)-methylcarbamoyl]-1-(chrysen-1-ylmethyl)-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 174304221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).