[(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C44H67N5O9S — CID 158197863

About [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158197863) has the molecular formula C44H67N5O9S and a molecular weight of 842.11 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 158197863
• Molecular Formula: C44H67N5O9S
• Molecular Weight: 842.11 g/mol
• Exact Mass: 841.47
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C44H67N5O9S/c1-9-11-20-35(50)38(52)31(17-10-2)25-36(51)34-26-33(58-42(55)48-24-21-30-18-13-14-19-32(30)27-48)28-49(34)40(53)39(44(6)22-15-12-16-23-44)46-41(54)45-37(43(3,4)5)29-47(7)59(8,56)57/h9,13-14,18-19,31,33-34,37,39H,1,10-12,15-17,20-29H2,2-8H3,(H2,45,46,54)/t31?,33-,34+,37-,39-/m1/s1
• InChIKey: JLNJFOXLKAESCZ-YHUURFPWSA-N
• XLogP: 5.57
• TPSA: 179.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.11
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158197863) is [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JLNJFOXLKAESCZ-YHUURFPWSA-N. The full InChI is InChI=1S/C44H67N5O9S/c1-9-11-20-35(50)38(52)31(17-10-2)25-36(51)34-26-33(58-42(55)48-24-21-30-18-13-14-19-32(30)27-48)28-49(34)40(53)39(44(6)22-15-12-16-23-44)46-41(54)45-37(43(3,4)5)29-47(7)59(8,56)57/h9,13-14,18-19,31,33-34,37,39H,1,10-12,15-17,20-29H2,2-8H3,(H2,45,46,54)/t31?,33-,34+,37-,39-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 842.11 g/mol, XLogP of 5.57, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-(4,5-dioxo-3-propylnon-8-enoyl)pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158197863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).