2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid

C37H45Cl2N5O10 — CID 58605436

About 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid

2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid (PubChem CID 58605436) has the molecular formula C37H45Cl2N5O10 and a molecular weight of 790.70 g/mol. Its IUPAC name is 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
• PubChem CID: 58605436
• Molecular Formula: C37H45Cl2N5O10
• Molecular Weight: 790.70 g/mol
• Exact Mass: 789.25
• IUPAC Name: 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCCOC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C37H45Cl2N5O10/c1-2-9-27(30(46)35(50)41-14-15-54-31(32(40)47)21-12-7-4-8-13-21)42-34(49)28-16-22(45)19-44(28)36(51)29(20-10-5-3-6-11-20)43-33(48)23-17-25(38)26(39)18-24(23)37(52)53/h4,7-8,12-13,17-18,20,22,27-29,31,45H,2-3,5-6,9-11,14-16,19H2,1H3,(H2,40,47)(H,41,50)(H,42,49)(H,43,48)(H,52,53)/t22-,27?,28+,29+,31?/m1/s1
• InChIKey: GVXDLBUWKUVYRK-VKINDGLQSA-N
• XLogP: 2.55
• TPSA: 234.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.70
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The IUPAC name of 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid (CID 58605436) is 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid.

What is the SMILES notation for 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The canonical SMILES for 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCCOC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The InChIKey is GVXDLBUWKUVYRK-VKINDGLQSA-N. The full InChI is InChI=1S/C37H45Cl2N5O10/c1-2-9-27(30(46)35(50)41-14-15-54-31(32(40)47)21-12-7-4-8-13-21)42-34(49)28-16-22(45)19-44(28)36(51)29(20-10-5-3-6-11-20)43-33(48)23-17-25(38)26(39)18-24(23)37(52)53/h4,7-8,12-13,17-18,20,22,27-29,31,45H,2-3,5-6,9-11,14-16,19H2,1H3,(H2,40,47)(H,41,50)(H,42,49)(H,43,48)(H,52,53)/t22-,27?,28+,29+,31?/m1/s1.

What are the key properties of 2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

2-[[(1S)-2-[(2S,4R)-2-[[1-[2-(2-amino-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid has a molecular weight of 790.70 g/mol, XLogP of 2.55, 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-2-oxo-1-phenylethoxy)ethylamino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid is sourced from PubChem (CID 58605436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).