2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C35H64N12O12 — CID 22743547

About 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22743547) has the molecular formula C35H64N12O12 and a molecular weight of 844.97 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22743547
• Molecular Formula: C35H64N12O12
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.48
• IUPAC Name: 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(CO)NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C35H64N12O12/c1-16(2)25(47-29(53)20(37)10-7-8-12-36)32(56)42-19(6)28(52)46-26(17(3)4)33(57)45-23(15-48)31(55)41-18(5)27(51)44-22(14-24(49)50)30(54)43-21(34(58)59)11-9-13-40-35(38)39/h16-23,25-26,48H,7-15,36-37H2,1-6H3,(H,41,55)(H,42,56)(H,43,54)(H,44,51)(H,45,57)(H,46,52)(H,47,53)(H,49,50)(H,58,59)(H4,38,39,40)
• InChIKey: IXXJALNRQZEHHB-UHFFFAOYSA-N
• XLogP: -5.21
• TPSA: 414.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22743547) is 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(CO)NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCCN)C(C)C)C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IXXJALNRQZEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N12O12/c1-16(2)25(47-29(53)20(37)10-7-8-12-36)32(56)42-19(6)28(52)46-26(17(3)4)33(57)45-23(15-48)31(55)41-18(5)27(51)44-22(14-24(49)50)30(54)43-21(34(58)59)11-9-13-40-35(38)39/h16-23,25-26,48H,7-15,36-37H2,1-6H3,(H,41,55)(H,42,56)(H,43,54)(H,44,51)(H,45,57)(H,46,52)(H,47,53)(H,49,50)(H,58,59)(H4,38,39,40).

What are the key properties of 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 844.97 g/mol, XLogP of -5.21, 28 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[2-[[2-[[2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22743547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).