(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide

C41H48F2N6O10 — CID 158301961

About (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide (PubChem CID 158301961) has the molecular formula C41H48F2N6O10 and a molecular weight of 822.86 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide
• PubChem CID: 158301961
• Molecular Formula: C41H48F2N6O10
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.34
• IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-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)Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C41H48F2N6O10/c1-22-12-32-41(56)57-20-29(39(54)48-11-5-7-31(48)40(55)47-10-4-3-6-30(47)37(52)44-23(2)38(53)49(32)19-22)46-36(51)28(15-25-13-26(42)18-27(43)14-25)45-35(50)17-24-8-9-33-34(16-24)59-21-58-33/h8-9,13-14,16,18,22-23,28-32H,3-7,10-12,15,17,19-21H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t22-,23-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: LPVZGONDSMZPIR-HFBPVAIRSA-N
• XLogP: 1.12
• TPSA: 192.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide?

The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide (CID 158301961) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-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)Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide?

The InChIKey is LPVZGONDSMZPIR-HFBPVAIRSA-N. The full InChI is InChI=1S/C41H48F2N6O10/c1-22-12-32-41(56)57-20-29(39(54)48-11-5-7-31(48)40(55)47-10-4-3-6-30(47)37(52)44-23(2)38(53)49(32)19-22)46-36(51)28(15-25-13-26(42)18-27(43)14-25)45-35(50)17-24-8-9-33-34(16-24)59-21-58-33/h8-9,13-14,16,18,22-23,28-32H,3-7,10-12,15,17,19-21H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t22-,23-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide?

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide has a molecular weight of 822.86 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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]hexacosan-9-yl]propanamide is sourced from PubChem (CID 158301961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).