4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H38N8O8 — CID 22698796

About 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698796) has the molecular formula C20H38N8O8 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22698796
• Molecular Formula: C20H38N8O8
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.28
• IUPAC Name: 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O8/c21-8-2-1-4-12(17(33)27-13(19(35)36)5-3-9-25-20(23)24)26-18(34)14(10-29)28-16(32)11(22)6-7-15(30)31/h11-14,29H,1-10,21-22H2,(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,23,24,25)
• InChIKey: GKBLXXKYHPUGDK-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22698796) is 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GKBLXXKYHPUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O8/c21-8-2-1-4-12(17(33)27-13(19(35)36)5-3-9-25-20(23)24)26-18(34)14(10-29)28-16(32)11(22)6-7-15(30)31/h11-14,29H,1-10,21-22H2,(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,23,24,25).

What are the key properties of 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 518.57 g/mol, XLogP of -4.11, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).