2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

C39H60N6O12 — CID 144871301

About 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid

2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (PubChem CID 144871301) has the molecular formula C39H60N6O12 and a molecular weight of 804.94 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• PubChem CID: 144871301
• Molecular Formula: C39H60N6O12
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.43
• IUPAC Name: 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C1C2CCC(C2)N1C(=O)CCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C39H60N6O12/c1-7-23(2)35(28(55-5)20-32(49)43-15-8-9-27(43)37(56-6)24(3)38(53)41-22-34(51)52)42(4)33(50)21-40-39(54)36-25-10-11-26(19-25)45(36)31(48)14-17-57-18-16-44-29(46)12-13-30(44)47/h12-13,23-28,35-37H,7-11,14-22H2,1-6H3,(H,40,54)(H,41,53)(H,51,52)
• InChIKey: OPNPYPVCBBJJSE-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 221.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid (CID 144871301) is 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)O)OC)N(C)C(=O)CNC(=O)C1C2CCC(C2)N1C(=O)CCOCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

The InChIKey is OPNPYPVCBBJJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N6O12/c1-7-23(2)35(28(55-5)20-32(49)43-15-8-9-27(43)37(56-6)24(3)38(53)41-22-34(51)52)42(4)33(50)21-40-39(54)36-25-10-11-26(19-25)45(36)31(48)14-17-57-18-16-44-29(46)12-13-30(44)47/h12-13,23-28,35-37H,7-11,14-22H2,1-6H3,(H,40,54)(H,41,53)(H,51,52).

What are the key properties of 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid?

2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid has a molecular weight of 804.94 g/mol, XLogP of -0.07, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid is sourced from PubChem (CID 144871301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).