4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid

C42H65N7O12 — CID 165100910

About 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid

4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid (PubChem CID 165100910) has the molecular formula C42H65N7O12 and a molecular weight of 860.02 g/mol. Its IUPAC name is 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid
• PubChem CID: 165100910
• Molecular Formula: C42H65N7O12
• Molecular Weight: 860.02 g/mol
• Exact Mass: 859.47
• IUPAC Name: 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid
• SMILES: CNC(C)C(=O)CCC(=O)N1CCCC1C(=O)CC(CCCN=C(N)N)C(=O)CCC(=O)CC(CCC(=O)O)C(=O)N1CC(O)CC1C(=O)CCC(=O)N1CCCC1C(C)=O
• InChI: InChI=1S/C42H65N7O12/c1-25(45-3)34(53)13-15-39(58)48-20-6-9-32(48)37(56)22-27(7-4-18-46-42(43)44)35(54)12-11-29(51)21-28(10-17-40(59)60)41(61)49-24-30(52)23-33(49)36(55)14-16-38(57)47-19-5-8-31(47)26(2)50/h25,27-28,30-33,45,52H,4-24H2,1-3H3,(H,59,60)(H4,43,44,46)
• InChIKey: YHNHASCORSMBOW-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 297.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.02
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
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 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid?

The IUPAC name of 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid (CID 165100910) is 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid.

What is the SMILES notation for 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid?

The canonical SMILES for 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid is CNC(C)C(=O)CCC(=O)N1CCCC1C(=O)CC(CCCN=C(N)N)C(=O)CCC(=O)CC(CCC(=O)O)C(=O)N1CC(O)CC1C(=O)CCC(=O)N1CCCC1C(C)=O.

What is the InChIKey of 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid?

The InChIKey is YHNHASCORSMBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N7O12/c1-25(45-3)34(53)13-15-39(58)48-20-6-9-32(48)37(56)22-27(7-4-18-46-42(43)44)35(54)12-11-29(51)21-28(10-17-40(59)60)41(61)49-24-30(52)23-33(49)36(55)14-16-38(57)47-19-5-8-31(47)26(2)50/h25,27-28,30-33,45,52H,4-24H2,1-3H3,(H,59,60)(H4,43,44,46).

What are the key properties of 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid?

4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid has a molecular weight of 860.02 g/mol, XLogP of 0.24, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(2-acetylpyrrolidin-1-yl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carbonyl]-13-(diaminomethylideneamino)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6,9-dioxotridecanoic acid is sourced from PubChem (CID 165100910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).