2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid

C42H53F2N7O11 — CID 21016138

About 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid

2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid (PubChem CID 21016138) has the molecular formula C42H53F2N7O11 and a molecular weight of 869.92 g/mol. Its IUPAC name is 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
• PubChem CID: 21016138
• Molecular Formula: C42H53F2N7O11
• Molecular Weight: 869.92 g/mol
• Exact Mass: 869.38
• IUPAC Name: 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
• SMILES: CCCC(NC(=O)C1CC(NC(=O)OCC(C)C)CN1C(=O)C(NC(=O)c1c(F)ccc(F)c1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C42H53F2N7O11/c1-4-11-28(35(53)39(57)46-19-30(52)49-33(36(45)54)23-12-7-5-8-13-23)48-37(55)29-18-25(47-42(61)62-21-22(2)3)20-51(29)40(58)34(24-14-9-6-10-15-24)50-38(56)31-26(43)16-17-27(44)32(31)41(59)60/h5,7-8,12-13,16-17,22,24-25,28-29,33-34H,4,6,9-11,14-15,18-21H2,1-3H3,(H2,45,54)(H,46,57)(H,47,61)(H,48,55)(H,49,52)(H,50,56)(H,59,60)
• InChIKey: IUWOWPPWLQIWGK-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 272.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.92
LogP ≤ 5	2.01
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-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid?

The IUPAC name of 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid (CID 21016138) is 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid.

What is the SMILES notation for 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid?

The canonical SMILES for 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid is CCCC(NC(=O)C1CC(NC(=O)OCC(C)C)CN1C(=O)C(NC(=O)c1c(F)ccc(F)c1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid?

The InChIKey is IUWOWPPWLQIWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F2N7O11/c1-4-11-28(35(53)39(57)46-19-30(52)49-33(36(45)54)23-12-7-5-8-13-23)48-37(55)29-18-25(47-42(61)62-21-22(2)3)20-51(29)40(58)34(24-14-9-6-10-15-24)50-38(56)31-26(43)16-17-27(44)32(31)41(59)60/h5,7-8,12-13,16-17,22,24-25,28-29,33-34H,4,6,9-11,14-15,18-21H2,1-3H3,(H2,45,54)(H,46,57)(H,47,61)(H,48,55)(H,49,52)(H,50,56)(H,59,60).

What are the key properties of 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid?

2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid has a molecular weight of 869.92 g/mol, XLogP of 2.01, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methylpropoxycarbonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid is sourced from PubChem (CID 21016138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).