2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid

C27H32N6O7 — CID 57017027

About 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid

2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid (PubChem CID 57017027) has the molecular formula C27H32N6O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
• PubChem CID: 57017027
• Molecular Formula: C27H32N6O7
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCCC2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C27H32N6O7/c28-24(29)19-8-10-20(11-9-19)25(37)30-12-4-7-21-26(38)32(16-23(35)36)13-14-33(21)22(34)15-31-27(39)40-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,28,29)(H,30,37)(H,31,39)(H,35,36)
• InChIKey: VYFOXZQDFHVKFS-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 195.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
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-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid (CID 57017027) is 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCCCC2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)OCc2ccccc2)cc1.

What is the InChIKey of 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?

The InChIKey is VYFOXZQDFHVKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7/c28-24(29)19-8-10-20(11-9-19)25(37)30-12-4-7-21-26(38)32(16-23(35)36)13-14-33(21)22(34)15-31-27(39)40-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,28,29)(H,30,37)(H,31,39)(H,35,36).

What are the key properties of 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?

2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 552.59 g/mol, XLogP of 0.53, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 57017027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).