3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C21H35N9O12 — CID 22015277

About 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 22015277) has the molecular formula C21H35N9O12 and a molecular weight of 605.56 g/mol. Its IUPAC name is 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 22015277
• Molecular Formula: C21H35N9O12
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.24
• IUPAC Name: 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C21H35N9O12/c22-9(4-15(34)35)17(38)26-6-13(32)28-10(2-1-3-25-21(23)24)18(39)27-7-14(33)29-11(5-16(36)37)19(40)30-12(8-31)20(41)42/h9-12,31H,1-8,22H2,(H,26,38)(H,27,39)(H,28,32)(H,29,33)(H,30,40)(H,34,35)(H,36,37)(H,41,42)(H4,23,24,25)
• InChIKey: NIYLOFADWOAJLL-UHFFFAOYSA-N
• XLogP: -6.92
• TPSA: 368.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	-6.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 22015277) is 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(N)=NCCCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is NIYLOFADWOAJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N9O12/c22-9(4-15(34)35)17(38)26-6-13(32)28-10(2-1-3-25-21(23)24)18(39)27-7-14(33)29-11(5-16(36)37)19(40)30-12(8-31)20(41)42/h9-12,31H,1-8,22H2,(H,26,38)(H,27,39)(H,28,32)(H,29,33)(H,30,40)(H,34,35)(H,36,37)(H,41,42)(H4,23,24,25).

What are the key properties of 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 605.56 g/mol, XLogP of -6.92, 20 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22015277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).