2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid

C44H59N5O10 — CID 59115685

About 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid

2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid (PubChem CID 59115685) has the molecular formula C44H59N5O10 and a molecular weight of 817.98 g/mol. Its IUPAC name is 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
• PubChem CID: 59115685
• Molecular Formula: C44H59N5O10
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.43
• IUPAC Name: 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CC1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cc(C)cc(C)c1
• InChI: InChI=1S/C44H59N5O10/c1-7-13-33(38(52)42(56)46-23-34(50)48-36(39(45)53)27-19-24(2)18-25(3)20-27)47-41(55)32-22-28(59-44(4,5)6)21-31(32)37(51)35(26-14-9-8-10-15-26)49-40(54)29-16-11-12-17-30(29)43(57)58/h11-12,16-20,26,28,31-33,35-36H,7-10,13-15,21-23H2,1-6H3,(H2,45,53)(H,46,56)(H,47,55)(H,48,50)(H,49,54)(H,57,58)/t28-,31?,32+,33?,35-,36?/m0/s1
• InChIKey: UVUGVHHFSLXXFC-MFSWCFBYSA-N
• XLogP: 3.77
• TPSA: 240.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	3.77
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-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid (CID 59115685) is 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CC1C(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cc(C)cc(C)c1.

What is the InChIKey of 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?

The InChIKey is UVUGVHHFSLXXFC-MFSWCFBYSA-N. The full InChI is InChI=1S/C44H59N5O10/c1-7-13-33(38(52)42(56)46-23-34(50)48-36(39(45)53)27-19-24(2)18-25(3)20-27)47-41(55)32-22-28(59-44(4,5)6)21-31(32)37(51)35(26-14-9-8-10-15-26)49-40(54)29-16-11-12-17-30(29)43(57)58/h11-12,16-20,26,28,31-33,35-36H,7-10,13-15,21-23H2,1-6H3,(H2,45,53)(H,46,56)(H,47,55)(H,48,50)(H,49,54)(H,57,58)/t28-,31?,32+,33?,35-,36?/m0/s1.

What are the key properties of 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid?

2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid has a molecular weight of 817.98 g/mol, XLogP of 3.77, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[(2R,4S)-2-[[1-[[2-[[2-amino-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 59115685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).