2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C35H58N12O8 — CID 22592772

About 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22592772) has the molecular formula C35H58N12O8 and a molecular weight of 774.92 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 22592772
• Molecular Formula: C35H58N12O8
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.45
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C35H58N12O8/c1-4-19(2)27(32(53)46-26(33(54)55)18-21-11-13-22(48)14-12-21)47-31(52)25(10-7-17-42-35(38)39)44-28(49)20(3)43-30(51)24(9-6-16-41-34(36)37)45-29(50)23-8-5-15-40-23/h11-14,19-20,23-27,40,48H,4-10,15-18H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)(H,46,53)(H,47,52)(H,54,55)(H4,36,37,41)(H4,38,39,42)
• InChIKey: PAOCJXDMLNIRPD-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 343.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	12
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-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22592772) is 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is PAOCJXDMLNIRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N12O8/c1-4-19(2)27(32(53)46-26(33(54)55)18-21-11-13-22(48)14-12-21)47-31(52)25(10-7-17-42-35(38)39)44-28(49)20(3)43-30(51)24(9-6-16-41-34(36)37)45-29(50)23-8-5-15-40-23/h11-14,19-20,23-27,40,48H,4-10,15-18H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)(H,46,53)(H,47,52)(H,54,55)(H4,36,37,41)(H4,38,39,42).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 774.92 g/mol, XLogP of -2.63, 23 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoylamino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22592772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).