methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate

C53H84N6O13S — CID 123745248

About methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate

methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate (PubChem CID 123745248) has the molecular formula C53H84N6O13S and a molecular weight of 1045.35 g/mol. Its IUPAC name is methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
• PubChem CID: 123745248
• Molecular Formula: C53H84N6O13S
• Molecular Weight: 1045.35 g/mol
• Exact Mass: 1044.58
• IUPAC Name: methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C53H84N6O13S/c1-13-36(6)48(41(67-10)33-45(63)58-24-17-20-40(58)49(68-11)37(7)51(73)54-39(53(66)69-12)32-38-18-15-14-16-19-38)57(9)52(65)46(34(2)3)55-50(64)47(35(4)5)56(8)42(60)23-26-70-28-30-72-31-29-71-27-25-59-43(61)21-22-44(59)62/h14-16,18-19,21-22,34-37,39-41,46-49H,13,17,20,23-33H2,1-12H3,(H,54,73)(H,55,64)
• InChIKey: BSJMOBJJXKEXBM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 211.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.35
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate (CID 123745248) is methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate?

The InChIKey is BSJMOBJJXKEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84N6O13S/c1-13-36(6)48(41(67-10)33-45(63)58-24-17-20-40(58)49(68-11)37(7)51(73)54-39(53(66)69-12)32-38-18-15-14-16-19-38)57(9)52(65)46(34(2)3)55-50(64)47(35(4)5)56(8)42(60)23-26-70-28-30-72-31-29-71-27-25-59-43(61)21-22-44(59)62/h14-16,18-19,21-22,34-37,39-41,46-49H,13,17,20,23-33H2,1-12H3,(H,54,73)(H,55,64).

What are the key properties of methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate?

methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate has a molecular weight of 1045.35 g/mol, XLogP of 3.60, 33 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[1-[4-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanethioyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123745248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).