3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

C32H43F2N5O7 — CID 134213355

About 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (PubChem CID 134213355) has the molecular formula C32H43F2N5O7 and a molecular weight of 647.72 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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: 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• PubChem CID: 134213355
• Molecular Formula: C32H43F2N5O7
• Molecular Weight: 647.72 g/mol
• Exact Mass: 647.31
• IUPAC Name: 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• SMILES: CC[C@H]1C(=O)N[C@@H](C)C(=O)N2C[C@H](C)CC2C(=O)O[C@@H](C)[C@H](NC(=O)CCc2cc(F)cc(F)c2)C(=O)N2CCCC2C(=O)N1C
• InChI: InChI=1S/C32H43F2N5O7/c1-6-23-28(41)35-18(3)29(42)39-16-17(2)12-25(39)32(45)46-19(4)27(31(44)38-11-7-8-24(38)30(43)37(23)5)36-26(40)10-9-20-13-21(33)15-22(34)14-20/h13-15,17-19,23-25,27H,6-12,16H2,1-5H3,(H,35,41)(H,36,40)/t17-,18+,19+,23+,24?,25?,27+/m1/s1
• InChIKey: LJNPQBXJFICZCB-KUQSHGGUSA-N
• XLogP: 1.30
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.72
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (CID 134213355) is 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is CC[C@H]1C(=O)N[C@@H](C)C(=O)N2C[C@H](C)CC2C(=O)O[C@@H](C)[C@H](NC(=O)CCc2cc(F)cc(F)c2)C(=O)N2CCCC2C(=O)N1C.

What is the InChIKey of 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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 LJNPQBXJFICZCB-KUQSHGGUSA-N. The full InChI is InChI=1S/C32H43F2N5O7/c1-6-23-28(41)35-18(3)29(42)39-16-17(2)12-25(39)32(45)46-19(4)27(31(44)38-11-7-8-24(38)30(43)37(23)5)36-26(40)10-9-20-13-21(33)15-22(34)14-20/h13-15,17-19,23-25,27H,6-12,16H2,1-5H3,(H,35,41)(H,36,40)/t17-,18+,19+,23+,24?,25?,27+/m1/s1.

What are the key properties of 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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 647.72 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-N-[(3S,4S,9R,13S,16S)-16-ethyl-4,9,13,17-tetramethyl-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 134213355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).