4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate

C47H77N5O13 — CID 162254884

About 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate

4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate (PubChem CID 162254884) has the molecular formula C47H77N5O13 and a molecular weight of 920.15 g/mol. Its IUPAC name is 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate.

Molecular Properties

• Compound Name: 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate
• PubChem CID: 162254884
• Molecular Formula: C47H77N5O13
• Molecular Weight: 920.15 g/mol
• Exact Mass: 919.55
• IUPAC Name: 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate
• SMILES: CCC(=O)C1CC(O)CN1C(=O)C(CCC(=O)[O-])CC(=O)CCC(=O)C(CCCCNC(=O)C(C)CCCC(=O)OCC[N+](C)(C)C)CC(=O)C1CCCN1C(=O)CCC(=O)C(C)NC
• InChI: InChI=1S/C47H77N5O13/c1-8-39(55)38-29-36(54)30-51(38)47(64)34(17-22-44(60)61)27-35(53)18-19-41(57)33(28-42(58)37-15-12-24-50(37)43(59)21-20-40(56)32(3)48-4)14-9-10-23-49-46(63)31(2)13-11-16-45(62)65-26-25-52(5,6)7/h31-34,36-38,48,54H,8-30H2,1-7H3,(H-,49,60,61,63)
• InChIKey: ZYLQNSQXSCFREH-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 253.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.15
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate?

The IUPAC name of 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate (CID 162254884) is 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate.

What is the SMILES notation for 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate?

The canonical SMILES for 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate is CCC(=O)C1CC(O)CN1C(=O)C(CCC(=O)[O-])CC(=O)CCC(=O)C(CCCCNC(=O)C(C)CCCC(=O)OCC[N+](C)(C)C)CC(=O)C1CCCN1C(=O)CCC(=O)C(C)NC.

What is the InChIKey of 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate?

The InChIKey is ZYLQNSQXSCFREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N5O13/c1-8-39(55)38-29-36(54)30-51(38)47(64)34(17-22-44(60)61)27-35(53)18-19-41(57)33(28-42(58)37-15-12-24-50(37)43(59)21-20-40(56)32(3)48-4)14-9-10-23-49-46(63)31(2)13-11-16-45(62)65-26-25-52(5,6)7/h31-34,36-38,48,54H,8-30H2,1-7H3,(H-,49,60,61,63).

What are the key properties of 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate?

4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate has a molecular weight of 920.15 g/mol, XLogP of 1.25, 33 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-hydroxy-2-propanoylpyrrolidine-1-carbonyl)-10-[2-[1-[5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-14-[[2-methyl-6-oxo-6-[2-(trimethylazaniumyl)ethoxy]hexanoyl]amino]-6,9-dioxotetradecanoate is sourced from PubChem (CID 162254884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).