(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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

C42H52F2N6O10 — CID 160566222

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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

(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 160566222) has the molecular formula C42H52F2N6O10 and a molecular weight of 838.91 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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: (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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: 160566222
• Molecular Formula: C42H52F2N6O10
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.37
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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: 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)Cc3ccc4c(c3)OCC4)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C42H52F2N6O10/c1-21-13-32-42(58)60-24(4)35(41(57)49-11-6-7-31(49)40(56)48(5)36(23(3)51)38(54)45-22(2)39(55)50(32)20-21)47-37(53)30(16-26-14-28(43)19-29(44)15-26)46-34(52)18-25-8-9-27-10-12-59-33(27)17-25/h8-9,14-15,17,19,21-24,30-32,35-36,51H,6-7,10-13,16,18,20H2,1-5H3,(H,45,54)(H,46,52)(H,47,53)/t21-,22+,23+,24+,30+,31+,32+,35+,36+/m1/s1
• InChIKey: YIQOZYBETWFRTC-YSLKRUKHSA-N
• XLogP: 0.54
• TPSA: 203.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 160566222) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 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)Cc3ccc4c(c3)OCC4)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 YIQOZYBETWFRTC-YSLKRUKHSA-N. The full InChI is InChI=1S/C42H52F2N6O10/c1-21-13-32-42(58)60-24(4)35(41(57)49-11-6-7-31(49)40(56)48(5)36(23(3)51)38(54)45-22(2)39(55)50(32)20-21)47-37(53)30(16-26-14-28(43)19-29(44)15-26)46-34(52)18-25-8-9-27-10-12-59-33(27)17-25/h8-9,14-15,17,19,21-24,30-32,35-36,51H,6-7,10-13,16,18,20H2,1-5H3,(H,45,54)(H,46,52)(H,47,53)/t21-,22+,23+,24+,30+,31+,32+,35+,36+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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?

(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 838.91 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-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 160566222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).