2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C39H44F4N6O12 — CID 163753007

About 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 163753007) has the molecular formula C39H44F4N6O12 and a molecular weight of 864.80 g/mol. Its IUPAC name is 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• PubChem CID: 163753007
• Molecular Formula: C39H44F4N6O12
• Molecular Weight: 864.80 g/mol
• Exact Mass: 864.30
• IUPAC Name: 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O)C1=CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C39H44F4N6O12/c1-4-8-22(33(52)37(56)45-15-24(51)47-31(34(44)53)18-11-20(60-2)14-21(12-18)61-3)46-35(54)23-13-19(50)16-49(23)38(57)32(17-9-6-5-7-10-17)48-36(55)25-26(39(58)59)28(41)30(43)29(42)27(25)40/h9,11-12,14,19,22-23,31-32,50H,4-8,10,13,15-16H2,1-3H3,(H2,44,53)(H,45,56)(H,46,54)(H,47,51)(H,48,55)(H,58,59)/t19-,22?,23+,31?,32+/m1/s1
• InChIKey: LRQZGFMBPQWIIT-LJIIENBKSA-N
• XLogP: 0.83
• TPSA: 272.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.80
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

The IUPAC name of 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 163753007) is 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1C(=O)O)C1=CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1cc(OC)cc(OC)c1.

What is the InChIKey of 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

The InChIKey is LRQZGFMBPQWIIT-LJIIENBKSA-N. The full InChI is InChI=1S/C39H44F4N6O12/c1-4-8-22(33(52)37(56)45-15-24(51)47-31(34(44)53)18-11-20(60-2)14-21(12-18)61-3)46-35(54)23-13-19(50)16-49(23)38(57)32(17-9-6-5-7-10-17)48-36(55)25-26(39(58)59)28(41)30(43)29(42)27(25)40/h9,11-12,14,19,22-23,31-32,50H,4-8,10,13,15-16H2,1-3H3,(H2,44,53)(H,45,56)(H,46,54)(H,47,51)(H,48,55)(H,58,59)/t19-,22?,23+,31?,32+/m1/s1.

What are the key properties of 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 864.80 g/mol, XLogP of 0.83, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3,5-dimethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-(cyclohexen-1-yl)-2-oxoethyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 163753007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).