2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

C36H67N17O12 — CID 19758729

About 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 19758729) has the molecular formula C36H67N17O12 and a molecular weight of 930.04 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• PubChem CID: 19758729
• Molecular Formula: C36H67N17O12
• Molecular Weight: 930.04 g/mol
• Exact Mass: 929.52
• IUPAC Name: 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C36H67N17O12/c1-17(26(57)52-25(18(2)56)33(64)65)47-28(59)20(7-3-11-44-34(38)39)49-30(61)23(16-55)51-31(62)24-10-6-14-53(24)32(63)22(9-5-13-46-36(42)43)50-29(60)21(8-4-12-45-35(40)41)48-27(58)19(37)15-54/h17-25,54-56H,3-16,37H2,1-2H3,(H,47,59)(H,48,58)(H,49,61)(H,50,60)(H,51,62)(H,52,57)(H,64,65)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46)
• InChIKey: ZGZMWIZKVOGIHT-UHFFFAOYSA-N
• XLogP: -9.16
• TPSA: 512.12 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.04
LogP ≤ 5	-9.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	15

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-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 19758729) is 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The InChIKey is ZGZMWIZKVOGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67N17O12/c1-17(26(57)52-25(18(2)56)33(64)65)47-28(59)20(7-3-11-44-34(38)39)49-30(61)23(16-55)51-31(62)24-10-6-14-53(24)32(63)22(9-5-13-46-36(42)43)50-29(60)21(8-4-12-45-35(40)41)48-27(58)19(37)15-54/h17-25,54-56H,3-16,37H2,1-2H3,(H,47,59)(H,48,58)(H,49,61)(H,50,60)(H,51,62)(H,52,57)(H,64,65)(H4,38,39,44)(H4,40,41,45)(H4,42,43,46).

What are the key properties of 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 930.04 g/mol, XLogP of -9.16, 29 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19758729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).