[(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C40H59F3N6O9S — CID 162064902

About [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162064902) has the molecular formula C40H59F3N6O9S and a molecular weight of 857.01 g/mol. Its IUPAC name is [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 162064902
• Molecular Formula: C40H59F3N6O9S
• Molecular Weight: 857.01 g/mol
• Exact Mass: 856.40
• IUPAC Name: [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H59F3N6O9S/c1-10-18-44-34(52)32(51)26(15-17-40(41,42)43)20-30(50)29-21-28(58-37(55)48-19-16-25-13-11-12-14-27(25)22-48)23-49(29)35(53)33(39(5,6)7)46-36(54)45-31(38(2,3)4)24-47(8)59(9,56)57/h10-14,26,28-29,31,33H,1,15-24H2,2-9H3,(H,44,52)(H2,45,46,54)/t26?,28?,29-,31+,33+/m0/s1
• InChIKey: AITSIZTTWBRPSI-DHEOQFPSSA-N
• XLogP: 3.96
• TPSA: 191.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	857.01
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162064902) is [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCNC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is AITSIZTTWBRPSI-DHEOQFPSSA-N. The full InChI is InChI=1S/C40H59F3N6O9S/c1-10-18-44-34(52)32(51)26(15-17-40(41,42)43)20-30(50)29-21-28(58-37(55)48-19-16-25-13-11-12-14-27(25)22-48)23-49(29)35(53)33(39(5,6)7)46-36(54)45-31(38(2,3)4)24-47(8)59(9,56)57/h10-14,26,28-29,31,33H,1,15-24H2,2-9H3,(H,44,52)(H2,45,46,54)/t26?,28?,29-,31+,33+/m0/s1.

What are the key properties of [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 857.01 g/mol, XLogP of 3.96, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-5-[6,6,6-trifluoro-3-[2-oxo-2-(prop-2-enylamino)acetyl]hexanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162064902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).