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

C42H56N6O10 — CID 58606004

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

2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 58606004) has the molecular formula C42H56N6O10 and a molecular weight of 804.94 g/mol. Its IUPAC name is 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
• PubChem CID: 58606004
• Molecular Formula: C42H56N6O10
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.41
• IUPAC Name: 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(C)c1
• InChI: InChI=1S/C42H56N6O10/c1-6-13-30(35(50)39(54)44-22-32(49)46-33(36(43)51)26-17-12-14-24(2)20-26)45-38(53)31-21-27(58-42(3,4)5)23-48(31)40(55)34(25-15-8-7-9-16-25)47-37(52)28-18-10-11-19-29(28)41(56)57/h10-12,14,17-20,25,27,30-31,33-34H,6-9,13,15-16,21-23H2,1-5H3,(H2,43,51)(H,44,54)(H,45,53)(H,46,49)(H,47,52)(H,56,57)/t27-,30?,31+,33?,34+/m1/s1
• InChIKey: CVNJOGUPAGBDSO-RNAWMGRUSA-N
• XLogP: 2.47
• TPSA: 243.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	2.47
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 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid (CID 58606004) is 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cccc(C)c1.

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

The InChIKey is CVNJOGUPAGBDSO-RNAWMGRUSA-N. The full InChI is InChI=1S/C42H56N6O10/c1-6-13-30(35(50)39(54)44-22-32(49)46-33(36(43)51)26-17-12-14-24(2)20-26)45-38(53)31-21-27(58-42(3,4)5)23-48(31)40(55)34(25-15-8-7-9-16-25)47-37(52)28-18-10-11-19-29(28)41(56)57/h10-12,14,17-20,25,27,30-31,33-34H,6-9,13,15-16,21-23H2,1-5H3,(H2,43,51)(H,44,54)(H,45,53)(H,46,49)(H,47,52)(H,56,57)/t27-,30?,31+,33?,34+/m1/s1.

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

2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 804.94 g/mol, XLogP of 2.47, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 58606004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).