[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C49H73N7O7 — CID 89172298

About [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 89172298) has the molecular formula C49H73N7O7 and a molecular weight of 872.16 g/mol. Its IUPAC name is [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 89172298
• Molecular Formula: C49H73N7O7
• Molecular Weight: 872.16 g/mol
• Exact Mass: 871.56
• IUPAC Name: [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=C)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C49H73N7O7/c1-9-23-50-44(60)41(58)37(26-33-17-18-33)53-43(59)38-27-36(63-46(62)55-24-19-34-15-11-12-16-35(34)29-55)30-56(38)45(61)42(49(8)20-13-10-14-21-49)52-32(2)51-39(47(3,4)5)31-54-25-22-48(6,7)28-40(54)57/h9,11-12,15-16,33,36-39,42,51-52H,1-2,10,13-14,17-31H2,3-8H3,(H,50,60)(H,53,59)/t36-,37?,38+,39-,42-/m1/s1
• InChIKey: PWWLNWVOLTVTGX-GVAHONCUSA-N
• XLogP: 5.36
• TPSA: 169.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.16
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
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 [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 89172298) is [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=C)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is PWWLNWVOLTVTGX-GVAHONCUSA-N. The full InChI is InChI=1S/C49H73N7O7/c1-9-23-50-44(60)41(58)37(26-33-17-18-33)53-43(59)38-27-36(63-46(62)55-24-19-34-15-11-12-16-35(34)29-55)30-56(38)45(61)42(49(8)20-13-10-14-21-49)52-32(2)51-39(47(3,4)5)31-54-25-22-48(6,7)28-40(54)57/h9,11-12,15-16,33,36-39,42,51-52H,1-2,10,13-14,17-31H2,3-8H3,(H,50,60)(H,53,59)/t36-,37?,38+,39-,42-/m1/s1.

What are the key properties of [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 872.16 g/mol, XLogP of 5.36, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[1-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]amino]ethenylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 89172298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).