tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C42H61N5O8 — CID 10078867

About tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 10078867) has the molecular formula C42H61N5O8 and a molecular weight of 763.98 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 10078867
• Molecular Formula: C42H61N5O8
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.45
• IUPAC Name: tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C42H61N5O8/c1-25(2)36(49)33(27-16-8-6-9-17-27)45-32(48)23-43-39(52)37(50)31(22-26-14-12-15-26)44-38(51)35-30-21-13-20-29(30)24-47(35)40(53)34(28-18-10-7-11-19-28)46-41(54)55-42(3,4)5/h6,8-9,16-17,25-26,28-31,33-35H,7,10-15,18-24H2,1-5H3,(H,43,52)(H,44,51)(H,45,48)(H,46,54)/t29-,30-,31?,33-,34-,35-/m0/s1
• InChIKey: FNZQRKAKEWLWEN-HXUWIUJLSA-N
• XLogP: 4.53
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
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 tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 10078867) is tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is FNZQRKAKEWLWEN-HXUWIUJLSA-N. The full InChI is InChI=1S/C42H61N5O8/c1-25(2)36(49)33(27-16-8-6-9-17-27)45-32(48)23-43-39(52)37(50)31(22-26-14-12-15-26)44-38(51)35-30-21-13-20-29(30)24-47(35)40(53)34(28-18-10-7-11-19-28)46-41(54)55-42(3,4)5/h6,8-9,16-17,25-26,28-31,33-35H,7,10-15,18-24H2,1-5H3,(H,43,52)(H,44,51)(H,45,48)(H,46,54)/t29-,30-,31?,33-,34-,35-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 763.98 g/mol, XLogP of 4.53, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[[1-cyclobutyl-4-[[2-[[(1S)-3-methyl-2-oxo-1-phenylbutyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 10078867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).