[(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C41H61N7O9S — CID 143141968

About [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143141968) has the molecular formula C41H61N7O9S and a molecular weight of 828.05 g/mol. Its IUPAC name is [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 143141968
• Molecular Formula: C41H61N7O9S
• Molecular Weight: 828.05 g/mol
• Exact Mass: 827.43
• IUPAC Name: [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C#CCCC(NC1OC1C1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C41H61N7O9S/c1-11-13-18-29(32(49)35(50)42-20-12-2)43-36-33(57-36)30-22-28(56-39(53)47-21-19-26-16-14-15-17-27(26)23-47)24-48(30)37(51)34(41(6,7)8)45-38(52)44-31(40(3,4)5)25-46(9)58(10,54)55/h1,12,14-17,28-31,33-34,36,43H,2,13,18-25H2,3-10H3,(H,42,50)(H2,44,45,52)/t28-,29?,30?,31-,33?,34?,36?/m1/s1
• InChIKey: XCFLDWWSRUCRLF-XDEFHTJVSA-N
• XLogP: 2.14
• TPSA: 199.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	828.05
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143141968) is [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C#CCCC(NC1OC1C1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is XCFLDWWSRUCRLF-XDEFHTJVSA-N. The full InChI is InChI=1S/C41H61N7O9S/c1-11-13-18-29(32(49)35(50)42-20-12-2)43-36-33(57-36)30-22-28(56-39(53)47-21-19-26-16-14-15-17-27(26)23-47)24-48(30)37(51)34(41(6,7)8)45-38(52)44-31(40(3,4)5)25-46(9)58(10,54)55/h1,12,14-17,28-31,33-34,36,43H,2,13,18-25H2,3-10H3,(H,42,50)(H2,44,45,52)/t28-,29?,30?,31-,33?,34?,36?/m1/s1.

What are the key properties of [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 828.05 g/mol, XLogP of 2.14, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[3-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]amino]oxiran-2-yl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143141968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).