4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C34H57N11O16 — CID 21226180

About 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 21226180) has the molecular formula C34H57N11O16 and a molecular weight of 875.89 g/mol. Its IUPAC name is 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 21226180
• Molecular Formula: C34H57N11O16
• Molecular Weight: 875.89 g/mol
• Exact Mass: 875.40
• IUPAC Name: 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C34H57N11O16/c1-15(2)12-21(45-32(59)22(13-26(52)53)44-27(54)16(35)14-46)31(58)42-18(6-9-24(48)49)29(56)40-17(5-8-23(36)47)28(55)41-19(7-10-25(50)51)30(57)43-20(33(60)61)4-3-11-39-34(37)38/h15-22,46H,3-14,35H2,1-2H3,(H2,36,47)(H,40,56)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,45,59)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H4,37,38,39)
• InChIKey: ORMIQPDEEZUBRW-UHFFFAOYSA-N
• XLogP: -6.13
• TPSA: 477.54 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.89
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 21226180) is 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is ORMIQPDEEZUBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N11O16/c1-15(2)12-21(45-32(59)22(13-26(52)53)44-27(54)16(35)14-46)31(58)42-18(6-9-24(48)49)29(56)40-17(5-8-23(36)47)28(55)41-19(7-10-25(50)51)30(57)43-20(33(60)61)4-3-11-39-34(37)38/h15-22,46H,3-14,35H2,1-2H3,(H2,36,47)(H,40,56)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,45,59)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H4,37,38,39).

What are the key properties of 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 875.89 g/mol, XLogP of -6.13, 31 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 21226180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).