[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate

C39H63N7O8 — CID 143350601

About [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate

[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate (PubChem CID 143350601) has the molecular formula C39H63N7O8 and a molecular weight of 757.97 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-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
• PubChem CID: 143350601
• Molecular Formula: C39H63N7O8
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.47
• IUPAC Name: [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(N)=O)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C39H63N7O8/c1-8-17-41-33(50)30(48)26(19-24-12-13-24)42-32(49)27-20-25(54-35(40)52)22-46(27)34(51)31(39(7)14-10-9-11-15-39)44-36(53)43-28(37(2,3)4)23-45-18-16-38(5,6)21-29(45)47/h8,24-28,31H,1,9-23H2,2-7H3,(H2,40,52)(H,41,50)(H,42,49)(H2,43,44,53)/t25-,26?,27+,28-,31-/m1/s1
• InChIKey: SYPUXLNPAPVZSJ-JQXTZBCGSA-N
• XLogP: 2.91
• TPSA: 209.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate?

The IUPAC name of [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate (CID 143350601) is [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate.

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-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate?

The canonical SMILES for [(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C[C@@H](OC(N)=O)CN1C(=O)[C@@H](NC(=O)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-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate?

The InChIKey is SYPUXLNPAPVZSJ-JQXTZBCGSA-N. The full InChI is InChI=1S/C39H63N7O8/c1-8-17-41-33(50)30(48)26(19-24-12-13-24)42-32(49)27-20-25(54-35(40)52)22-46(27)34(51)31(39(7)14-10-9-11-15-39)44-36(53)43-28(37(2,3)4)23-45-18-16-38(5,6)21-29(45)47/h8,24-28,31H,1,9-23H2,2-7H3,(H2,40,52)(H,41,50)(H,42,49)(H2,43,44,53)/t25-,26?,27+,28-,31-/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-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate?

[(3R,5S)-5-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate has a molecular weight of 757.97 g/mol, XLogP of 2.91, 15 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 143350601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).