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-dioxotridecanoate

C42H64N7O12- — CID 165100909

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-dioxotridecanoate

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-dioxotridecanoate (PubChem CID 165100909) has the molecular formula C42H64N7O12- and a molecular weight of 859.01 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-dioxotridecanoate.

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-dioxotridecanoate
• PubChem CID: 165100909
• Molecular Formula: C42H64N7O12-
• Molecular Weight: 859.01 g/mol
• Exact Mass: 858.46
• 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-dioxotridecanoate
• 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)/p-1
• InChIKey: YHNHASCORSMBOW-UHFFFAOYSA-M
• XLogP: -1.09
• TPSA: 300.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-dioxotridecanoate?

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-dioxotridecanoate (CID 165100909) 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-dioxotridecanoate.

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-dioxotridecanoate?

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-dioxotridecanoate 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-dioxotridecanoate?

The InChIKey is YHNHASCORSMBOW-UHFFFAOYSA-M. 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)/p-1.

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-dioxotridecanoate?

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-dioxotridecanoate has a molecular weight of 859.01 g/mol, XLogP of -1.09, 27 rotatable bonds, 4 hydrogen bond donors, and 14 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-dioxotridecanoate is sourced from PubChem (CID 165100909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).