2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid

C32H56N12O12 — CID 58855683

About 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid (PubChem CID 58855683) has the molecular formula C32H56N12O12 and a molecular weight of 800.87 g/mol. Its IUPAC name is 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
• PubChem CID: 58855683
• Molecular Formula: C32H56N12O12
• Molecular Weight: 800.87 g/mol
• Exact Mass: 800.41
• IUPAC Name: 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
• SMILES: CC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C32H56N12O12/c1-13(36-20(8)46)23(47)38-17(5)27(51)43-21(10-9-11-35-32(33)34)29(53)40-15(3)25(49)37-14(2)24(48)39-18(6)28(52)44-22(12-45)30(54)41-16(4)26(50)42-19(7)31(55)56/h13-19,21-22,45H,9-12H2,1-8H3,(H,36,46)(H,37,49)(H,38,47)(H,39,48)(H,40,53)(H,41,54)(H,42,50)(H,43,51)(H,44,52)(H,55,56)(H4,33,34,35)
• InChIKey: HIVGDNKCBGGXRW-UHFFFAOYSA-N
• XLogP: -6.36
• TPSA: 383.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.87
LogP ≤ 5	-6.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid (CID 58855683) is 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid?

The canonical SMILES for 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid is CC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid?

The InChIKey is HIVGDNKCBGGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N12O12/c1-13(36-20(8)46)23(47)38-17(5)27(51)43-21(10-9-11-35-32(33)34)29(53)40-15(3)25(49)37-14(2)24(48)39-18(6)28(52)44-22(12-45)30(54)41-16(4)26(50)42-19(7)31(55)56/h13-19,21-22,45H,9-12H2,1-8H3,(H,36,46)(H,37,49)(H,38,47)(H,39,48)(H,40,53)(H,41,54)(H,42,50)(H,43,51)(H,44,52)(H,55,56)(H4,33,34,35).

What are the key properties of 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid?

2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 800.87 g/mol, XLogP of -6.36, 23 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 58855683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).