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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid

C43H49Cl2N7O11S — CID 58605268

About 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid

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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid (PubChem CID 58605268) has the molecular formula C43H49Cl2N7O11S and a molecular weight of 942.88 g/mol. Its IUPAC name is 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid.

Molecular Properties

• Compound Name: 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
• PubChem CID: 58605268
• Molecular Formula: C43H49Cl2N7O11S
• Molecular Weight: 942.88 g/mol
• Exact Mass: 941.26
• IUPAC Name: 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C43H49Cl2N7O11S/c1-2-12-32(37(54)41(58)47-22-34(53)49-35(38(46)55)24-13-6-3-7-14-24)48-40(57)33-19-26(51-64(62,63)27-17-10-5-11-18-27)23-52(33)42(59)36(25-15-8-4-9-16-25)50-39(56)28-20-30(44)31(45)21-29(28)43(60)61/h3,5-7,10-11,13-14,17-18,20-21,25-26,32-33,35-36,51H,2,4,8-9,12,15-16,19,22-23H2,1H3,(H2,46,55)(H,47,58)(H,48,57)(H,49,53)(H,50,56)(H,60,61)/t26-,32?,33+,35+,36+/m1/s1
• InChIKey: FZAKFFQQPRKRIK-PADFWDFBSA-N
• XLogP: 2.63
• TPSA: 280.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.88
LogP ≤ 5	2.63
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-[[(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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The IUPAC name of 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid (CID 58605268) is 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-(benzenesulfonamido)pyrrolidin-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-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The canonical SMILES for 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

The InChIKey is FZAKFFQQPRKRIK-PADFWDFBSA-N. The full InChI is InChI=1S/C43H49Cl2N7O11S/c1-2-12-32(37(54)41(58)47-22-34(53)49-35(38(46)55)24-13-6-3-7-14-24)48-40(57)33-19-26(51-64(62,63)27-17-10-5-11-18-27)23-52(33)42(59)36(25-15-8-4-9-16-25)50-39(56)28-20-30(44)31(45)21-29(28)43(60)61/h3,5-7,10-11,13-14,17-18,20-21,25-26,32-33,35-36,51H,2,4,8-9,12,15-16,19,22-23H2,1H3,(H2,46,55)(H,47,58)(H,48,57)(H,49,53)(H,50,56)(H,60,61)/t26-,32?,33+,35+,36+/m1/s1.

What are the key properties of 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid?

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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid has a molecular weight of 942.88 g/mol, XLogP of 2.63, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid is sourced from PubChem (CID 58605268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).