[5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C41H63N7O9S — CID 11520713

About [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11520713) has the molecular formula C41H63N7O9S and a molecular weight of 830.06 g/mol. Its IUPAC name is [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 11520713
• Molecular Formula: C41H63N7O9S
• Molecular Weight: 830.06 g/mol
• Exact Mass: 829.44
• IUPAC Name: [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(NC(=O)NC(CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C41H63N7O9S/c1-10-19-42-36(51)33(49)30(21-26-14-13-15-26)43-35(50)31-22-29(57-39(54)47-20-18-27-16-11-12-17-28(27)23-47)24-48(31)37(52)34(41(5,6)7)45-38(53)44-32(40(2,3)4)25-46(8)58(9,55)56/h10-12,16-17,26,29-32,34H,1,13-15,18-25H2,2-9H3,(H,42,51)(H,43,50)(H2,44,45,53)
• InChIKey: FCYFQYMGNUJULQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 203.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	830.06
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11520713) is [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(NC(=O)NC(CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is FCYFQYMGNUJULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N7O9S/c1-10-19-42-36(51)33(49)30(21-26-14-13-15-26)43-35(50)31-22-29(57-39(54)47-20-18-27-16-11-12-17-28(27)23-47)24-48(31)37(52)34(41(5,6)7)45-38(53)44-32(40(2,3)4)25-46(8)58(9,55)56/h10-12,16-17,26,29-32,34H,1,13-15,18-25H2,2-9H3,(H,42,51)(H,43,50)(H2,44,45,53).

What are the key properties of [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 830.06 g/mol, XLogP of 2.72, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11520713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).