2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid

C28H35N7O6 — CID 54479948

About 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 54479948) has the molecular formula C28H35N7O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 54479948
• Molecular Formula: C28H35N7O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCC[C@]2(C(C)=O)C(=O)N(CC(=O)O)CCN2NC(=O)c2ccc(CCN)cc2)cc1
• InChI: InChI=1S/C28H35N7O6/c1-18(36)28(12-2-14-32-25(39)21-9-7-20(8-10-21)24(30)31)27(41)34(17-23(37)38)15-16-35(28)33-26(40)22-5-3-19(4-6-22)11-13-29/h3-10H,2,11-17,29H2,1H3,(H3,30,31)(H,32,39)(H,33,40)(H,37,38)/t28-/m0/s1
• InChIKey: XOHMEBOQYVRDLS-NDEPHWFRSA-N
• XLogP: -0.12
• TPSA: 212.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid (CID 54479948) is 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC[C@]2(C(C)=O)C(=O)N(CC(=O)O)CCN2NC(=O)c2ccc(CCN)cc2)cc1.

What is the InChIKey of 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The InChIKey is XOHMEBOQYVRDLS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35N7O6/c1-18(36)28(12-2-14-32-25(39)21-9-7-20(8-10-21)24(30)31)27(41)34(17-23(37)38)15-16-35(28)33-26(40)22-5-3-19(4-6-22)11-13-29/h3-10H,2,11-17,29H2,1H3,(H3,30,31)(H,32,39)(H,33,40)(H,37,38)/t28-/m0/s1.

What are the key properties of 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 565.63 g/mol, XLogP of -0.12, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-acetyl-4-[[4-(2-aminoethyl)benzoyl]amino]-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 54479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).