[(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C48H72N4O9S — CID 160647665

About [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 160647665) has the molecular formula C48H72N4O9S and a molecular weight of 881.19 g/mol. Its IUPAC name is [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 160647665
• Molecular Formula: C48H72N4O9S
• Molecular Weight: 881.19 g/mol
• Exact Mass: 880.50
• IUPAC Name: [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCCC(=O)C(=O)C(CCCC)CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1
• InChI: InChI=1S/C48H72N4O9S/c1-7-9-19-35(41(55)39(53)22-10-8-2)29-40(54)38-30-37(61-45(58)51-28-23-34-20-13-14-21-36(34)31-51)32-52(38)43(56)42(47(6)24-15-11-16-25-47)49-44(57)50-48(26-17-12-18-27-48)33-62(59,60)46(3,4)5/h8,13-14,20-21,35,37-38,42H,2,7,9-12,15-19,22-33H2,1,3-6H3,(H2,49,50,57)/t35?,37-,38+,42-/m1/s1
• InChIKey: JWNWZBJZHQUHCN-QHEIXORESA-N
• XLogP: 7.58
• TPSA: 176.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.19
LogP ≤ 5	7.58
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)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 160647665) is [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCCC(=O)C(=O)C(CCCC)CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1.

What is the InChIKey of [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JWNWZBJZHQUHCN-QHEIXORESA-N. The full InChI is InChI=1S/C48H72N4O9S/c1-7-9-19-35(41(55)39(53)22-10-8-2)29-40(54)38-30-37(61-45(58)51-28-23-34-20-13-14-21-36(34)31-51)32-52(38)43(56)42(47(6)24-15-11-16-25-47)49-44(57)50-48(26-17-12-18-27-48)33-62(59,60)46(3,4)5/h8,13-14,20-21,35,37-38,42H,2,7,9-12,15-19,22-33H2,1,3-6H3,(H2,49,50,57)/t35?,37-,38+,42-/m1/s1.

What are the key properties of [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 881.19 g/mol, XLogP of 7.58, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-(3-butyl-4,5-dioxonon-8-enoyl)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 160647665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).