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

C27H33N7O7 — CID 10962809

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

2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid (PubChem CID 10962809) has the molecular formula C27H33N7O7 and a molecular weight of 567.60 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
• PubChem CID: 10962809
• Molecular Formula: C27H33N7O7
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
• SMILES: NC(N)=Nc1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C27H33N7O7/c28-26(29)32-20-10-8-19(9-11-20)24(38)30-12-4-7-21-25(39)33(16-23(36)37)13-14-34(21)22(35)15-31-27(40)41-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,30,38)(H,31,40)(H,36,37)(H4,28,29,32)/t21-/m0/s1
• InChIKey: CMYVJOISAWCPBI-NRFANRHFSA-N
• XLogP: 0.15
• TPSA: 209.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	0.15
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-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid (CID 10962809) is 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid is NC(N)=Nc1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)O)CCN2C(=O)CNC(=O)OCc2ccccc2)cc1.

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

The InChIKey is CMYVJOISAWCPBI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N7O7/c28-26(29)32-20-10-8-19(9-11-20)24(38)30-12-4-7-21-25(39)33(16-23(36)37)13-14-34(21)22(35)15-31-27(40)41-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,30,38)(H,31,40)(H,36,37)(H4,28,29,32)/t21-/m0/s1.

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

2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 567.60 g/mol, XLogP of 0.15, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10962809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).