[(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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

C38H63N7O8 — CID 143351871

About [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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 143351871) has the molecular formula C38H63N7O8 and a molecular weight of 745.96 g/mol. Its IUPAC name is [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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: 143351871
• Molecular Formula: C38H63N7O8
• Molecular Weight: 745.96 g/mol
• Exact Mass: 745.47
• IUPAC Name: [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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: CCCC(NC(=O)C1C[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)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C38H63N7O8/c1-8-12-25(29(47)32(49)40-23-13-14-23)41-31(48)26-19-24(53-34(39)51)21-45(26)33(50)30(38(7)15-10-9-11-16-38)43-35(52)42-27(36(2,3)4)22-44-18-17-37(5,6)20-28(44)46/h23-27,30H,8-22H2,1-7H3,(H2,39,51)(H,40,49)(H,41,48)(H2,42,43,52)/t24-,25?,26?,27-,30-/m1/s1
• InChIKey: RRMJWQRKBVNAQN-JXGYOJTNSA-N
• XLogP: 2.89
• TPSA: 209.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.96
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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 143351871) is [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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 CCCC(NC(=O)C1C[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)C(=O)C(=O)NC1CC1.

What is the InChIKey of [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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 RRMJWQRKBVNAQN-JXGYOJTNSA-N. The full InChI is InChI=1S/C38H63N7O8/c1-8-12-25(29(47)32(49)40-23-13-14-23)41-31(48)26-19-24(53-34(39)51)21-45(26)33(50)30(38(7)15-10-9-11-16-38)43-35(52)42-27(36(2,3)4)22-44-18-17-37(5,6)20-28(44)46/h23-27,30H,8-22H2,1-7H3,(H2,39,51)(H,40,49)(H,41,48)(H2,42,43,52)/t24-,25?,26?,27-,30-/m1/s1.

What are the key properties of [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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 745.96 g/mol, XLogP of 2.89, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-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 143351871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).