tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

C52H82N6O11 — CID 144940759

About tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (PubChem CID 144940759) has the molecular formula C52H82N6O11 and a molecular weight of 967.26 g/mol. Its IUPAC name is tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
• PubChem CID: 144940759
• Molecular Formula: C52H82N6O11
• Molecular Weight: 967.26 g/mol
• Exact Mass: 966.60
• IUPAC Name: tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
• SMILES: CCC.COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)C(C1CCCC1)N(C)C(=O)CNC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C49H74N6O11.C3H8/c1-32(45(61)51-35(46(62)66-48(2,3)4)29-33-19-12-10-13-20-33)44(65-9)36-23-18-28-54(36)41(59)30-37(64-8)43(34-21-15-16-22-34)53(7)42(60)31-50-47(63)49(5,6)52-38(56)24-14-11-17-27-55-39(57)25-26-40(55)58;1-3-2/h10,12-13,19-20,25-26,32,34-37,43-44H,11,14-18,21-24,27-31H2,1-9H3,(H,50,63)(H,51,61)(H,52,56);3H2,1-2H3
• InChIKey: LBGMKBMLSAPDDB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 210.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.26
LogP ≤ 5	5.03
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 tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The IUPAC name of tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (CID 144940759) is tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

What is the SMILES notation for tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The canonical SMILES for tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is CCC.COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)C(C1CCCC1)N(C)C(=O)CNC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The InChIKey is LBGMKBMLSAPDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N6O11.C3H8/c1-32(45(61)51-35(46(62)66-48(2,3)4)29-33-19-12-10-13-20-33)44(65-9)36-23-18-28-54(36)41(59)30-37(64-8)43(34-21-15-16-22-34)53(7)42(60)31-50-47(63)49(5,6)52-38(56)24-14-11-17-27-55-39(57)25-26-40(55)58;1-3-2/h10,12-13,19-20,25-26,32,34-37,43-44H,11,14-18,21-24,27-31H2,1-9H3,(H,50,63)(H,51,61)(H,52,56);3H2,1-2H3.

What are the key properties of tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane has a molecular weight of 967.26 g/mol, XLogP of 5.03, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[1-[4-cyclopentyl-4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]acetyl]-methylamino]-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is sourced from PubChem (CID 144940759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).