(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)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide

C82H100F2N12O18 — CID 159290267

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)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide

(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)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 159290267) has the molecular formula C82H100F2N12O18 and a molecular weight of 1579.76 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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide.

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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 159290267
• Molecular Formula: C82H100F2N12O18
• Molecular Weight: 1579.76 g/mol
• Exact Mass: 1578.72
• 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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
• 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.Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
• InChI: InChI=1S/C41H48F2N6O10.C41H52N6O8/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;1-25-14-16-29(17-15-25)22-35(48)43-30(21-28-10-5-4-6-11-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-12-7-8-18-45(32)40(53)33-13-9-19-46(33)39(31)52/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);4-6,10-11,14-17,26-27,30-34H,7-9,12-13,18-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t22-,23-,28-,29-,30-,31-,32-;26-,27-,30-,31-,32-,33-,34-/m00/s1
• InChIKey: LAAINPYESUTDSK-XYCCKPGSSA-N
• XLogP: 2.54
• TPSA: 367.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.76
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide (CID 159290267) 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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide.

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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide 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.Cc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.

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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is LAAINPYESUTDSK-XYCCKPGSSA-N. The full InChI is InChI=1S/C41H48F2N6O10.C41H52N6O8/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;1-25-14-16-29(17-15-25)22-35(48)43-30(21-28-10-5-4-6-11-28)36(49)44-31-24-55-41(54)34-20-26(2)23-47(34)38(51)27(3)42-37(50)32-12-7-8-18-45(32)40(53)33-13-9-19-46(33)39(31)52/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);4-6,10-11,14-17,26-27,30-34H,7-9,12-13,18-24H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t22-,23-,28-,29-,30-,31-,32-;26-,27-,30-,31-,32-,33-,34-/m00/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)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

(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)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 1579.76 g/mol, XLogP of 2.54, 14 rotatable bonds, 6 hydrogen bond donors, and 18 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;(2S)-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]-2-[[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 159290267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).