2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid

C37H44N10O9 — CID 135597452

About 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 135597452) has the molecular formula C37H44N10O9 and a molecular weight of 772.82 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 135597452
• Molecular Formula: C37H44N10O9
• Molecular Weight: 772.82 g/mol
• Exact Mass: 772.33
• IUPAC Name: 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: COC(=O)N/C(N)=N/c1ccc(C(=O)NC(Cc2ccc(OC)cc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1
• InChI: InChI=1S/C37H44N10O9/c1-55-27-15-5-22(6-16-27)20-28(44-32(51)24-9-13-26(14-10-24)43-36(40)45-37(54)56-2)33(52)47-19-18-46(21-30(48)49)34(53)29(47)4-3-17-41-31(50)23-7-11-25(12-8-23)42-35(38)39/h5-16,28-29H,3-4,17-21H2,1-2H3,(H,41,50)(H,44,51)(H,48,49)(H4,38,39,42)(H3,40,43,45,54)
• InChIKey: NCMMUSGQMLTUEX-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 286.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.82
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid (CID 135597452) is 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid is COC(=O)N/C(N)=N/c1ccc(C(=O)NC(Cc2ccc(OC)cc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1.

What is the InChIKey of 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

The InChIKey is NCMMUSGQMLTUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N10O9/c1-55-27-15-5-22(6-16-27)20-28(44-32(51)24-9-13-26(14-10-24)43-36(40)45-37(54)56-2)33(52)47-19-18-46(21-30(48)49)34(53)29(47)4-3-17-41-31(50)23-7-11-25(12-8-23)42-35(38)39/h5-16,28-29H,3-4,17-21H2,1-2H3,(H,41,50)(H,44,51)(H,48,49)(H4,38,39,42)(H3,40,43,45,54).

What are the key properties of 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid?

2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 772.82 g/mol, XLogP of 0.58, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 135597452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).