7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid

C38H65N13O13 — CID 158469913

About 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid

7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid (PubChem CID 158469913) has the molecular formula C38H65N13O13 and a molecular weight of 912.02 g/mol. Its IUPAC name is 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid
• PubChem CID: 158469913
• Molecular Formula: C38H65N13O13
• Molecular Weight: 912.02 g/mol
• Exact Mass: 911.48
• IUPAC Name: 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid
• SMILES: [H]/N=C(\N)CCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)CCC(=O)O)NC(C)=O)C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C38H65N13O13/c1-3-7-23(48-37(64)27(15-18-31(57)58)51-35(62)25(46-20(2)52)13-11-21(53)12-17-30(55)56)33(60)50-26(14-16-29(41)54)36(63)49-24(8-4-5-10-28(39)40)34(61)47-22(32(42)59)9-6-19-45-38(43)44/h22-27H,3-19H2,1-2H3,(H3,39,40)(H2,41,54)(H2,42,59)(H,46,52)(H,47,61)(H,48,64)(H,49,63)(H,50,60)(H,51,62)(H,55,56)(H,57,58)(H4,43,44,45)
• InChIKey: GIKOZQCMLXRHEI-UHFFFAOYSA-N
• XLogP: -3.91
• TPSA: 466.72 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.02
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid?

The IUPAC name of 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid (CID 158469913) is 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid.

What is the SMILES notation for 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid?

The canonical SMILES for 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid is [H]/N=C(\N)CCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)CCC(=O)O)NC(C)=O)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid?

The InChIKey is GIKOZQCMLXRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N13O13/c1-3-7-23(48-37(64)27(15-18-31(57)58)51-35(62)25(46-20(2)52)13-11-21(53)12-17-30(55)56)33(60)50-26(14-16-29(41)54)36(63)49-24(8-4-5-10-28(39)40)34(61)47-22(32(42)59)9-6-19-45-38(43)44/h22-27H,3-19H2,1-2H3,(H3,39,40)(H2,41,54)(H2,42,59)(H,46,52)(H,47,61)(H,48,64)(H,49,63)(H,50,60)(H,51,62)(H,55,56)(H,57,58)(H4,43,44,45).

What are the key properties of 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid?

7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid has a molecular weight of 912.02 g/mol, XLogP of -3.91, 35 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetamido-8-[[1-[[1-[[5-amino-1-[[7-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4,8-dioxooctanoic acid is sourced from PubChem (CID 158469913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).