2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

C27H29N5O3 — CID 100989181

IUPAC2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1
InChIInChI=1S/C27H29N5O3/c28-26(29)19-8-10-22(11-9-19)31-27(35)20-6-7-21-16-32(13-12-18-4-2-1-3-5-18)17-23(15-25(33)34)30-24(21)14-20/h1-11,14,23,30H,12-13,15-17H2,(H3,28,29)(H,31,35)(H,33,34)/t23-/m0/s1
InChIKeyLTQLHHJBHMSIOH-QHCPKHFHSA-N
MW471.56 g/mol
LogP3.54
Rot. Bonds8

About 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 100989181) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID100989181
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1
InChIInChI=1S/C27H29N5O3/c28-26(29)19-8-10-22(11-9-19)31-27(35)20-6-7-21-16-32(13-12-18-4-2-1-3-5-18)17-23(15-25(33)34)30-24(21)14-20/h1-11,14,23,30H,12-13,15-17H2,(H3,28,29)(H,31,35)(H,33,34)/t23-/m0/s1
InChIKeyLTQLHHJBHMSIOH-QHCPKHFHSA-N
XLogP3.54
TPSA131.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.54
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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Related Compounds

2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 173270065
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 70139499
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22856554
N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 22451856
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 70043114
2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22451845
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (CID 100989181) is 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is LTQLHHJBHMSIOH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O3/c28-26(29)19-8-10-22(11-9-19)31-27(35)20-6-7-21-16-32(13-12-18-4-2-1-3-5-18)17-23(15-25(33)34)30-24(21)14-20/h1-11,14,23,30H,12-13,15-17H2,(H3,28,29)(H,31,35)(H,33,34)/t23-/m0/s1.
What are the key properties of 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 471.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 100989181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).