2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid

C23H26N6O6 — CID 57219956

IUPAC2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
SMILES[H]/N=C(\N)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)Nc1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C23H26N6O6/c24-20(25)18-13-28(23(34)35-14-15-5-2-1-3-6-15)9-10-29(18)22(33)27-17-8-4-7-16(11-17)21(32)26-12-19(30)31/h1-8,11,18H,9-10,12-14H2,(H3,24,25)(H,26,32)(H,27,33)(H,30,31)
InChIKeyQSEGURNADYIEDW-UHFFFAOYSA-N
MW482.50 g/mol
LogP1.29
Rot. Bonds7

About 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid

2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 57219956) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
PubChem CID57219956
Molecular FormulaC23H26N6O6
Molecular Weight482.50 g/mol
Exact Mass482.19
IUPAC Name2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
SMILES[H]/N=C(\N)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)Nc1cccc(C(=O)NCC(=O)O)c1
InChIInChI=1S/C23H26N6O6/c24-20(25)18-13-28(23(34)35-14-15-5-2-1-3-6-15)9-10-29(18)22(33)27-17-8-4-7-16(11-17)21(32)26-12-19(30)31/h1-8,11,18H,9-10,12-14H2,(H3,24,25)(H,26,32)(H,27,33)(H,30,31)
InChIKeyQSEGURNADYIEDW-UHFFFAOYSA-N
XLogP1.29
TPSA178.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
CID 57224907
3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid
CID 57271056
benzyl 3-oxo-4-[2-oxo-2-[3-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]anilino]ethyl]piperazine-1-carboxylate
CID 54409738
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
CID 107654638
benzyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]acetate
CID 39908237
2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
CID 145485903
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694
benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 161268362

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid (CID 57219956) is 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid is [H]/N=C(\N)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)Nc1cccc(C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is QSEGURNADYIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c24-20(25)18-13-28(23(34)35-14-15-5-2-1-3-6-15)9-10-29(18)22(33)27-17-8-4-7-16(11-17)21(32)26-12-19(30)31/h1-8,11,18H,9-10,12-14H2,(H3,24,25)(H,26,32)(H,27,33)(H,30,31).
What are the key properties of 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 482.50 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 57219956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).