3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C33H59N11O10 — CID 167019605

About 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 167019605) has the molecular formula C33H59N11O10 and a molecular weight of 769.90 g/mol. Its IUPAC name is 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 167019605
• Molecular Formula: C33H59N11O10
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.44
• IUPAC Name: 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NC(C=O)CC(C)C
• InChI: InChI=1S/C33H59N11O10/c1-6-21(29(51)40-19(16-45)12-17(2)3)42-30(52)22(9-10-25(35)46)43-31(53)23(13-18(4)5)44-32(54)24(14-27(48)49)41-26(47)15-39-28(50)20(34)8-7-11-38-33(36)37/h16-24H,6-15,34H2,1-5H3,(H2,35,46)(H,39,50)(H,40,51)(H,41,47)(H,42,52)(H,43,53)(H,44,54)(H,48,49)(H4,36,37,38)
• InChIKey: YWVBVWLFOXRENT-UHFFFAOYSA-N
• XLogP: -3.65
• TPSA: 362.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 167019605) is 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NC(C=O)CC(C)C.

What is the InChIKey of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YWVBVWLFOXRENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N11O10/c1-6-21(29(51)40-19(16-45)12-17(2)3)42-30(52)22(9-10-25(35)46)43-31(53)23(13-18(4)5)44-32(54)24(14-27(48)49)41-26(47)15-39-28(50)20(34)8-7-11-38-33(36)37/h16-24H,6-15,34H2,1-5H3,(H2,35,46)(H,39,50)(H,40,51)(H,41,47)(H,42,52)(H,43,53)(H,44,54)(H,48,49)(H4,36,37,38).

What are the key properties of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 769.90 g/mol, XLogP of -3.65, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[5-amino-1-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).