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

C48H70N4O9S — CID 158460858

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

[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158460858) has the molecular formula C48H70N4O9S and a molecular weight of 879.17 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 158460858
• Molecular Formula: C48H70N4O9S
• Molecular Weight: 879.17 g/mol
• Exact Mass: 878.49
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCCC(=O)C(=O)C(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)CC1CC1
• InChI: InChI=1S/C48H70N4O9S/c1-6-7-18-39(53)41(55)36(27-33-19-20-33)28-40(54)38-29-37(61-45(58)51-26-21-34-16-10-11-17-35(34)30-51)31-52(38)43(56)42(47(5)22-12-8-13-23-47)49-44(57)50-48(24-14-9-15-25-48)32-62(59,60)46(2,3)4/h6,10-11,16-17,33,36-38,42H,1,7-9,12-15,18-32H2,2-5H3,(H2,49,50,57)/t36?,37-,38+,42-/m1/s1
• InChIKey: LVWDRENWWRHGPH-WOWIGQIISA-N
• XLogP: 7.19
• TPSA: 176.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.17
LogP ≤ 5	7.19
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-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158460858) is [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCCC(=O)C(=O)C(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)CC1CC1.

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

The InChIKey is LVWDRENWWRHGPH-WOWIGQIISA-N. The full InChI is InChI=1S/C48H70N4O9S/c1-6-7-18-39(53)41(55)36(27-33-19-20-33)28-40(54)38-29-37(61-45(58)51-26-21-34-16-10-11-17-35(34)30-51)31-52(38)43(56)42(47(5)22-12-8-13-23-47)49-44(57)50-48(24-14-9-15-25-48)32-62(59,60)46(2,3)4/h6,10-11,16-17,33,36-38,42H,1,7-9,12-15,18-32H2,2-5H3,(H2,49,50,57)/t36?,37-,38+,42-/m1/s1.

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

[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 879.17 g/mol, XLogP of 7.19, 17 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-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[3-(cyclopropylmethyl)-4,5-dioxonon-8-enoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158460858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).