(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

C40H47F5N6O9 — CID 147485439

IUPAC(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H47F5N6O9/c1-20-13-31-39(58)59-23(4)33(38(57)50-12-6-7-30(50)37(56)49(5)22(3)34(53)46-21(2)36(55)51(31)19-20)48-35(54)29(16-25-14-26(41)18-27(42)15-25)47-32(52)17-24-8-10-28(11-9-24)60-40(43,44)45/h8-11,14-15,18,20-23,29-31,33H,6-7,12-13,16-17,19H2,1-5H3,(H,46,53)(H,47,52)(H,48,54)/t20-,21+,22+,23+,29+,30+,31+,33+/m1/s1
InChIKeyFEMCNFWEMNKXRI-CIULDXSTSA-N
MW850.84 g/mol
LogP2.14
Rot. Bonds8

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (PubChem CID 147485439) has the molecular formula C40H47F5N6O9 and a molecular weight of 850.84 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
PubChem CID147485439
Molecular FormulaC40H47F5N6O9
Molecular Weight850.84 g/mol
Exact Mass850.33
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H47F5N6O9/c1-20-13-31-39(58)59-23(4)33(38(57)50-12-6-7-30(50)37(56)49(5)22(3)34(53)46-21(2)36(55)51(31)19-20)48-35(54)29(16-25-14-26(41)18-27(42)15-25)47-32(52)17-24-8-10-28(11-9-24)60-40(43,44)45/h8-11,14-15,18,20-23,29-31,33H,6-7,12-13,16-17,19H2,1-5H3,(H,46,53)(H,47,52)(H,48,54)/t20-,21+,22+,23+,29+,30+,31+,33+/m1/s1
InChIKeyFEMCNFWEMNKXRI-CIULDXSTSA-N
XLogP2.14
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500850.84
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (CID 147485439) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The InChIKey is FEMCNFWEMNKXRI-CIULDXSTSA-N. The full InChI is InChI=1S/C40H47F5N6O9/c1-20-13-31-39(58)59-23(4)33(38(57)50-12-6-7-30(50)37(56)49(5)22(3)34(53)46-21(2)36(55)51(31)19-20)48-35(54)29(16-25-14-26(41)18-27(42)15-25)47-32(52)17-24-8-10-28(11-9-24)60-40(43,44)45/h8-11,14-15,18,20-23,29-31,33H,6-7,12-13,16-17,19H2,1-5H3,(H,46,53)(H,47,52)(H,48,54)/t20-,21+,22+,23+,29+,30+,31+,33+/m1/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide has a molecular weight of 850.84 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 147485439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).