(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid

C128H138F2N8O30S2 — CID 163458828

About (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid

(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid (PubChem CID 163458828) has the molecular formula C128H138F2N8O30S2 and a molecular weight of 2370.67 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163458828
• Molecular Formula: C128H138F2N8O30S2
• Molecular Weight: 2370.67 g/mol
• Exact Mass: 2368.89
• IUPAC Name: (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
• SMILES: CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1
• InChI: InChI=1S/C35H36F2N2O8S.C35H38N2O8S.2C29H32N2O7/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;2*1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);5-12,14,22,24,27,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,26,30H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35)/t27-,31?;28-,32?;22-,24?,27?;22-,24?,26?/m0000/s1
• InChIKey: BMUVOQOTWGDJCZ-WPQMXNSGSA-N
• XLogP: 19.61
• TPSA: 528.83 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 48
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.67
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid (CID 163458828) is (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid is CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1.

What is the InChIKey of (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

The InChIKey is BMUVOQOTWGDJCZ-WPQMXNSGSA-N. The full InChI is InChI=1S/C35H36F2N2O8S.C35H38N2O8S.2C29H32N2O7/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;2*1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);5-12,14,22,24,27,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,26,30H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35)/t27-,31?;28-,32?;22-,24?,27?;22-,24?,26?/m0000/s1.

What are the key properties of (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?

(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid has a molecular weight of 2370.67 g/mol, XLogP of 19.61, 48 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163458828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).