2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane

C62H98N8O12 — CID 144871418

About 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane

2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane (PubChem CID 144871418) has the molecular formula C62H98N8O12 and a molecular weight of 1147.51 g/mol. Its IUPAC name is 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane.

Molecular Properties

• Compound Name: 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane
• PubChem CID: 144871418
• Molecular Formula: C62H98N8O12
• Molecular Weight: 1147.51 g/mol
• Exact Mass: 1146.73
• IUPAC Name: 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane
• SMILES: CC(C)C(C)C.CC=CN(C)C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCOCCOCCN2C(=O)C=CC2=O)cc1)OC.CCC
• InChI: InChI=1S/C53H76N8O12.C6H14.C3H8/c1-9-25-58(5)53(69)55-35-48(66)59(6)49(36(3)10-2)43(70-7)33-47(65)60-26-14-17-42(60)50(71-8)37(4)51(67)57-41(32-38-15-12-11-13-16-38)52(68)56-40-20-18-39(19-21-40)34-54-44(62)24-28-72-30-31-73-29-27-61-45(63)22-23-46(61)64;1-5(2)6(3)4;1-3-2/h9,11-13,15-16,18-23,25,36-37,41-43,49-50H,10,14,17,24,26-35H2,1-8H3,(H,54,62)(H,55,69)(H,56,68)(H,57,67);5-6H,1-4H3;3H2,1-2H3/t36?,37?,41-,42?,43?,49?,50?;;/m0../s1
• InChIKey: DFXPCHZBCBEKEN-FYEGJNCNSA-N
• XLogP: 7.13
• TPSA: 234.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.51
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane?

The IUPAC name of 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane (CID 144871418) is 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane.

What is the SMILES notation for 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane?

The canonical SMILES for 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane is CC(C)C(C)C.CC=CN(C)C(=O)NCC(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCOCCOCCN2C(=O)C=CC2=O)cc1)OC.CCC.

What is the InChIKey of 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane?

The InChIKey is DFXPCHZBCBEKEN-FYEGJNCNSA-N. The full InChI is InChI=1S/C53H76N8O12.C6H14.C3H8/c1-9-25-58(5)53(69)55-35-48(66)59(6)49(36(3)10-2)43(70-7)33-47(65)60-26-14-17-42(60)50(71-8)37(4)51(67)57-41(32-38-15-12-11-13-16-38)52(68)56-40-20-18-39(19-21-40)34-54-44(62)24-28-72-30-31-73-29-27-61-45(63)22-23-46(61)64;1-5(2)6(3)4;1-3-2/h9,11-13,15-16,18-23,25,36-37,41-43,49-50H,10,14,17,24,26-35H2,1-8H3,(H,54,62)(H,55,69)(H,56,68)(H,57,67);5-6H,1-4H3;3H2,1-2H3/t36?,37?,41-,42?,43?,49?,50?;;/m0../s1.

What are the key properties of 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane?

2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane has a molecular weight of 1147.51 g/mol, XLogP of 7.13, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylbutane;N-[(2S)-1-[4-[[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[methyl(prop-1-enyl)carbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propane is sourced from PubChem (CID 144871418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).