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

C27H31N7O7 — CID 10962793

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

2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 10962793) has the molecular formula C27H31N7O7 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 10962793
• Molecular Formula: C27H31N7O7
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)c2ccc(C(N)=O)cc2)cc1
• InChI: InChI=1S/C27H31N7O7/c28-23(29)16-3-7-18(8-4-16)25(39)31-11-1-2-20-27(41)33(15-22(36)37)12-13-34(20)21(35)14-32-26(40)19-9-5-17(6-10-19)24(30)38/h3-10,20H,1-2,11-15H2,(H3,28,29)(H2,30,38)(H,31,39)(H,32,40)(H,36,37)/t20-/m0/s1
• InChIKey: MHIYNEDHLQMEEO-FQEVSTJZSA-N
• XLogP: -0.87
• TPSA: 229.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (CID 10962793) is 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)c2ccc(C(N)=O)cc2)cc1.

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

The InChIKey is MHIYNEDHLQMEEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N7O7/c28-23(29)16-3-7-18(8-4-16)25(39)31-11-1-2-20-27(41)33(15-22(36)37)12-13-34(20)21(35)14-32-26(40)19-9-5-17(6-10-19)24(30)38/h3-10,20H,1-2,11-15H2,(H3,28,29)(H2,30,38)(H,31,39)(H,32,40)(H,36,37)/t20-/m0/s1.

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

2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 565.59 g/mol, XLogP of -0.87, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-4-[2-[(4-carbamoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 10962793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).