4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid

C42H56N6O10 — CID 59115477

About 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid

4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 59115477) has the molecular formula C42H56N6O10 and a molecular weight of 804.94 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
• PubChem CID: 59115477
• Molecular Formula: C42H56N6O10
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.41
• IUPAC Name: 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)Cc1ccc(C(=O)O)cc1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C42H56N6O10/c1-5-12-30(36(51)39(54)44-23-33(50)47-34(37(43)52)26-13-8-6-9-14-26)45-38(53)31-22-29(58-42(2,3)4)24-48(31)40(55)35(27-15-10-7-11-16-27)46-32(49)21-25-17-19-28(20-18-25)41(56)57/h6,8-9,13-14,17-20,27,29-31,34-35H,5,7,10-12,15-16,21-24H2,1-4H3,(H2,43,52)(H,44,54)(H,45,53)(H,46,49)(H,47,50)(H,56,57)/t29-,30?,31+,34+,35+/m1/s1
• InChIKey: FUGKQCZNPHNQSP-MIIJRMAJSA-N
• XLogP: 2.09
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
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 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid (CID 59115477) is 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)Cc1ccc(C(=O)O)cc1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid?

The InChIKey is FUGKQCZNPHNQSP-MIIJRMAJSA-N. The full InChI is InChI=1S/C42H56N6O10/c1-5-12-30(36(51)39(54)44-23-33(50)47-34(37(43)52)26-13-8-6-9-14-26)45-38(53)31-22-29(58-42(2,3)4)24-48(31)40(55)35(27-15-10-7-11-16-27)46-32(49)21-25-17-19-28(20-18-25)41(56)57/h6,8-9,13-14,17-20,27,29-31,34-35H,5,7,10-12,15-16,21-24H2,1-4H3,(H2,43,52)(H,44,54)(H,45,53)(H,46,49)(H,47,50)(H,56,57)/t29-,30?,31+,34+,35+/m1/s1.

What are the key properties of 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid?

4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 804.94 g/mol, XLogP of 2.09, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 59115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).