(2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

C41H54F2N6O8 — CID 91540999

About (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (PubChem CID 91540999) has the molecular formula C41H54F2N6O8 and a molecular weight of 796.91 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• PubChem CID: 91540999
• Molecular Formula: C41H54F2N6O8
• Molecular Weight: 796.91 g/mol
• Exact Mass: 796.40
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C=CC2C3CCC(C3)C2(C)C)COC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C41H54F2N6O8/c1-22-37(53)49-15-7-9-33(49)40(56)57-21-31(38(54)48-14-6-8-32(48)39(55)47(5)23(2)35(51)44-22)46-36(52)30(18-24-16-27(42)20-28(43)17-24)45-34(50)13-12-29-25-10-11-26(19-25)41(29,3)4/h12-13,16-17,20,22-23,25-26,29-33H,6-11,14-15,18-19,21H2,1-5H3,(H,44,51)(H,45,50)(H,46,52)/t22-,23-,25?,26?,29?,30-,31-,32-,33-/m0/s1
• InChIKey: VXNDSHTXXMXHIN-RFYWXUOWSA-N
• XLogP: 2.00
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.91
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (CID 91540999) is (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C=CC2C3CCC(C3)C2(C)C)COC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The InChIKey is VXNDSHTXXMXHIN-RFYWXUOWSA-N. The full InChI is InChI=1S/C41H54F2N6O8/c1-22-37(53)49-15-7-9-33(49)40(56)57-21-31(38(54)48-14-6-8-32(48)39(55)47(5)23(2)35(51)44-22)46-36(52)30(18-24-16-27(42)20-28(43)17-24)45-34(50)13-12-29-25-10-11-26(19-25)41(29,3)4/h12-13,16-17,20,22-23,25-26,29-33H,6-11,14-15,18-19,21H2,1-5H3,(H,44,51)(H,45,50)(H,46,52)/t22-,23-,25?,26?,29?,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide has a molecular weight of 796.91 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoylamino]-N-[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is sourced from PubChem (CID 91540999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).