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

C38H48F2N6O9 — CID 58786026

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

2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid (PubChem CID 58786026) has the molecular formula C38H48F2N6O9 and a molecular weight of 770.83 g/mol. Its IUPAC name is 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
• PubChem CID: 58786026
• Molecular Formula: C38H48F2N6O9
• Molecular Weight: 770.83 g/mol
• Exact Mass: 770.35
• IUPAC Name: 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid
• SMILES: CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1c(F)ccc(F)c1C(=O)O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C38H48F2N6O9/c1-4-11-25(32(48)37(53)42-19-27(47)45-30(33(41)49)21-12-7-5-8-13-21)43-34(50)26(18-20(2)3)44-36(52)31(22-14-9-6-10-15-22)46-35(51)28-23(39)16-17-24(40)29(28)38(54)55/h5,7-8,12-13,16-17,20,22,25-26,30-31H,4,6,9-11,14-15,18-19H2,1-3H3,(H2,41,49)(H,42,53)(H,43,50)(H,44,52)(H,45,47)(H,46,51)(H,54,55)/t25?,26-,30-,31-/m0/s1
• InChIKey: UOKOQVHULWOAJP-IUPGEPMTSA-N
• XLogP: 2.19
• TPSA: 242.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.83
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid?

The IUPAC name of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid (CID 58786026) is 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid.

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

The canonical SMILES for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1c(F)ccc(F)c1C(=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)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid?

The InChIKey is UOKOQVHULWOAJP-IUPGEPMTSA-N. The full InChI is InChI=1S/C38H48F2N6O9/c1-4-11-25(32(48)37(53)42-19-27(47)45-30(33(41)49)21-12-7-5-8-13-21)43-34(50)26(18-20(2)3)44-36(52)31(22-14-9-6-10-15-22)46-35(51)28-23(39)16-17-24(40)29(28)38(54)55/h5,7-8,12-13,16-17,20,22,25-26,30-31H,4,6,9-11,14-15,18-19H2,1-3H3,(H2,41,49)(H,42,53)(H,43,50)(H,44,52)(H,45,47)(H,46,51)(H,54,55)/t25?,26-,30-,31-/m0/s1.

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

2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid has a molecular weight of 770.83 g/mol, XLogP of 2.19, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3,6-difluorobenzoic acid is sourced from PubChem (CID 58786026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).