2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C43H58N8O10 — CID 58605083

About 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605083) has the molecular formula C43H58N8O10 and a molecular weight of 846.98 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58605083
• Molecular Formula: C43H58N8O10
• Molecular Weight: 846.98 g/mol
• Exact Mass: 846.43
• IUPAC Name: 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C43H58N8O10/c1-5-12-32(37(54)40(57)45-22-34(53)49-35(38(44)55)28-13-8-6-9-14-28)48-39(56)33-21-31(47-42(59)46-30-19-17-27(18-20-30)26(4)52)23-51(33)41(58)36(29-15-10-7-11-16-29)50-43(60)61-24-25(2)3/h6,8-9,13-14,17-20,25,29,31-33,35-36H,5,7,10-12,15-16,21-24H2,1-4H3,(H2,44,55)(H,45,57)(H,48,56)(H,49,53)(H,50,60)(H2,46,47,59)/t31-,32?,33?,35+,36+/m1/s1
• InChIKey: IKXVSZRUGQDLOM-DAZGVRPGSA-N
• XLogP: 2.62
• TPSA: 264.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.98
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605083) is 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1C[C@@H](NC(=O)Nc2ccc(C(C)=O)cc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

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

The InChIKey is IKXVSZRUGQDLOM-DAZGVRPGSA-N. The full InChI is InChI=1S/C43H58N8O10/c1-5-12-32(37(54)40(57)45-22-34(53)49-35(38(44)55)28-13-8-6-9-14-28)48-39(56)33-21-31(47-42(59)46-30-19-17-27(18-20-30)26(4)52)23-51(33)41(58)36(29-15-10-7-11-16-29)50-43(60)61-24-25(2)3/h6,8-9,13-14,17-20,25,29,31-33,35-36H,5,7,10-12,15-16,21-24H2,1-4H3,(H2,44,55)(H,45,57)(H,48,56)(H,49,53)(H,50,60)(H2,46,47,59)/t31-,32?,33?,35+,36+/m1/s1.

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

2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 846.98 g/mol, XLogP of 2.62, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-2-[(4R)-4-[(4-acetylphenyl)carbamoylamino]-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).