(2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide

C41H52F2N6O8 — CID 163410070

About (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide

(2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide (PubChem CID 163410070) has the molecular formula C41H52F2N6O8 and a molecular weight of 794.90 g/mol. Its IUPAC name is (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide
• PubChem CID: 163410070
• Molecular Formula: C41H52F2N6O8
• Molecular Weight: 794.90 g/mol
• Exact Mass: 794.38
• IUPAC Name: (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide
• SMILES: C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H]3C=CCCC3)C(=O)N3CCC[C@H]3C(=O)N3CC=CC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C41H52F2N6O8/c1-24-17-34-41(56)57-23-31(46-36(51)30(20-27-18-28(42)21-29(43)19-27)45-35(50)14-13-26-9-4-3-5-10-26)39(54)48-16-8-12-33(48)40(55)47-15-7-6-11-32(47)37(52)44-25(2)38(53)49(34)22-24/h4,6-7,9,18-19,21,24-26,30-34H,3,5,8,10-17,20,22-23H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t24-,25+,26-,30+,31+,32+,33+,34+/m1/s1
• InChIKey: KFIMSQNJHZQJCL-DWMDPDJQSA-N
• XLogP: 2.06
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.90
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide?

The IUPAC name of (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide (CID 163410070) is (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide?

The canonical SMILES for (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide is C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CC[C@@H]3C=CCCC3)C(=O)N3CCC[C@H]3C(=O)N3CC=CC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide?

The InChIKey is KFIMSQNJHZQJCL-DWMDPDJQSA-N. The full InChI is InChI=1S/C41H52F2N6O8/c1-24-17-34-41(56)57-23-31(46-36(51)30(20-27-18-28(42)21-29(43)19-27)45-35(50)14-13-26-9-4-3-5-10-26)39(54)48-16-8-12-33(48)40(55)47-15-7-6-11-32(47)37(52)44-25(2)38(53)49(34)22-24/h4,6-7,9,18-19,21,24-26,30-34H,3,5,8,10-17,20,22-23H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t24-,25+,26-,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide?

(2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide has a molecular weight of 794.90 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(1R)-cyclohex-2-en-1-yl]propanoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-24-en-9-yl]propanamide is sourced from PubChem (CID 163410070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).