4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

C54H86N4O10 — CID 123776583

About 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (PubChem CID 123776583) has the molecular formula C54H86N4O10 and a molecular weight of 951.30 g/mol. Its IUPAC name is 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• PubChem CID: 123776583
• Molecular Formula: C54H86N4O10
• Molecular Weight: 951.30 g/mol
• Exact Mass: 950.63
• IUPAC Name: 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• SMILES: CCC(C)C(=CCC(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(=O)N2CCCCO2)CC1c1ccccc1)OC
• InChI: InChI=1S/C54H86N4O10/c1-12-37(6)41(27-26-38(7)50(63)48(35(2)3)55-52(64)49(36(4)5)56(9)29-20-25-47(61)62)45(66-10)33-46(60)57-30-19-23-43(57)51(67-11)39(8)44(59)24-18-28-54(53(65)58-31-16-17-32-68-58)34-42(54)40-21-14-13-15-22-40/h13-15,21-22,27,35-39,42-43,45,48-49,51H,12,16-20,23-26,28-34H2,1-11H3,(H,55,64)(H,61,62)
• InChIKey: QWCDUWKEDXQFJQ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 172.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.30
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The IUPAC name of 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (CID 123776583) is 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is CCC(C)C(=CCC(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(=O)N2CCCCO2)CC1c1ccccc1)OC.

What is the InChIKey of 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The InChIKey is QWCDUWKEDXQFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86N4O10/c1-12-37(6)41(27-26-38(7)50(63)48(35(2)3)55-52(64)49(36(4)5)56(9)29-20-25-47(61)62)45(66-10)33-46(60)57-30-19-23-43(57)51(67-11)39(8)44(59)24-18-28-54(53(65)58-31-16-17-32-68-58)34-42(54)40-21-14-13-15-22-40/h13-15,21-22,27,35-39,42-43,45,48-49,51H,12,16-20,23-26,28-34H2,1-11H3,(H,55,64)(H,61,62).

What are the key properties of 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid has a molecular weight of 951.30 g/mol, XLogP of 8.03, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-2,5-dimethyl-4,11-dioxoundec-7-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 123776583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).