2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C42H58N6O9 — CID 58909114

About 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58909114) has the molecular formula C42H58N6O9 and a molecular weight of 790.96 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58909114
• Molecular Formula: C42H58N6O9
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.43
• IUPAC Name: 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C42H58N6O9/c1-26(2)25-56-41(55)47-35(29-19-13-8-14-20-29)40(54)48-24-30(57-42(3,4)5)22-32(48)38(52)45-31(21-27-15-9-6-10-16-27)36(50)39(53)44-23-33(49)46-34(37(43)51)28-17-11-7-12-18-28/h6-7,9-12,15-18,26,29-32,34-35H,8,13-14,19-25H2,1-5H3,(H2,43,51)(H,44,53)(H,45,52)(H,46,49)(H,47,55)/t30-,31+,32+,34+,35+/m1/s1
• InChIKey: LVHXXKMKXTWEBA-SINSXTMWSA-N
• XLogP: 2.86
• TPSA: 215.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58909114) is 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1)C1CCCCC1.

What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is LVHXXKMKXTWEBA-SINSXTMWSA-N. The full InChI is InChI=1S/C42H58N6O9/c1-26(2)25-56-41(55)47-35(29-19-13-8-14-20-29)40(54)48-24-30(57-42(3,4)5)22-32(48)38(52)45-31(21-27-15-9-6-10-16-27)36(50)39(53)44-23-33(49)46-34(37(43)51)28-17-11-7-12-18-28/h6-7,9-12,15-18,26,29-32,34-35H,8,13-14,19-25H2,1-5H3,(H2,43,51)(H,44,53)(H,45,52)(H,46,49)(H,47,55)/t30-,31+,32+,34+,35+/m1/s1.

What are the key properties of 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 790.96 g/mol, XLogP of 2.86, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-2-[(2S,4R)-2-[[(2S)-4-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58909114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).