N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C51H75N7O9S — CID 123912991

About N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 123912991) has the molecular formula C51H75N7O9S and a molecular weight of 962.27 g/mol. Its IUPAC name is N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 123912991
• Molecular Formula: C51H75N7O9S
• Molecular Weight: 962.27 g/mol
• Exact Mass: 961.53
• IUPAC Name: N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)C(C1CCCCC1)N(C)C(=O)C(NC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C51H75N7O9S/c1-33(2)44(54-50(65)51(4,5)55-40(59)24-16-11-17-28-58-41(60)25-26-42(58)61)49(64)56(6)45(36-21-14-10-15-22-36)39(66-7)32-43(62)57-29-18-23-38(57)46(67-8)34(3)47(63)53-37(48-52-27-30-68-48)31-35-19-12-9-13-20-35/h9,12-13,19-20,25-27,30,33-34,36-39,44-46H,10-11,14-18,21-24,28-29,31-32H2,1-8H3,(H,53,63)(H,54,65)(H,55,59)
• InChIKey: ZYOUKUQQJUJCDL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 196.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.27
LogP ≤ 5	5.52
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 N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 123912991) is N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)C(C1CCCCC1)N(C)C(=O)C(NC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is ZYOUKUQQJUJCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N7O9S/c1-33(2)44(54-50(65)51(4,5)55-40(59)24-16-11-17-28-58-41(60)25-26-42(58)61)49(64)56(6)45(36-21-14-10-15-22-36)39(66-7)32-43(62)57-29-18-23-38(57)46(67-8)34(3)47(63)53-37(48-52-27-30-68-48)31-35-19-12-9-13-20-35/h9,12-13,19-20,25-27,30,33-34,36-39,44-46H,10-11,14-18,21-24,28-29,31-32H2,1-8H3,(H,53,63)(H,54,65)(H,55,59).

What are the key properties of N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 962.27 g/mol, XLogP of 5.52, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-cyclohexyl-2-methoxy-4-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-4-oxobutyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 123912991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).