[(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate

C39H49F2N8O12P — CID 134351328

About [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate

[(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate (PubChem CID 134351328) has the molecular formula C39H49F2N8O12P and a molecular weight of 890.83 g/mol. Its IUPAC name is [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate
• PubChem CID: 134351328
• Molecular Formula: C39H49F2N8O12P
• Molecular Weight: 890.83 g/mol
• Exact Mass: 890.32
• IUPAC Name: [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate
• 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)Nc3ccncc3)C(=O)N3C[C@H](OP(=O)(O)O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C39H49F2N8O12P/c1-20-12-31-38(55)60-22(3)32(46-33(50)28(15-23-13-24(40)16-25(41)14-23)45-39(56)44-26-7-9-42-10-8-26)37(54)49-19-27(61-62(57,58)59)17-30(49)36(53)47-11-5-4-6-29(47)34(51)43-21(2)35(52)48(31)18-20/h7-10,13-14,16,20-22,27-32H,4-6,11-12,15,17-19H2,1-3H3,(H,43,51)(H,46,50)(H2,57,58,59)(H2,42,44,45,56)/t20-,21+,22+,27-,28+,29+,30+,31+,32+/m1/s1
• InChIKey: GMKKFTKJJYNWGD-UGXNSODGSA-N
• XLogP: 0.72
• TPSA: 266.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.83
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate?

The IUPAC name of [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate (CID 134351328) is [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate.

What is the SMILES notation for [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate?

The canonical SMILES for [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate 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)Nc3ccncc3)C(=O)N3C[C@H](OP(=O)(O)O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate?

The InChIKey is GMKKFTKJJYNWGD-UGXNSODGSA-N. The full InChI is InChI=1S/C39H49F2N8O12P/c1-20-12-31-38(55)60-22(3)32(46-33(50)28(15-23-13-24(40)16-25(41)14-23)45-39(56)44-26-7-9-42-10-8-26)37(54)49-19-27(61-62(57,58)59)17-30(49)36(53)47-11-5-4-6-29(47)34(51)43-21(2)35(52)48(31)18-20/h7-10,13-14,16,20-22,27-32H,4-6,11-12,15,17-19H2,1-3H3,(H,43,51)(H,46,50)(H2,57,58,59)(H2,42,44,45,56)/t20-,21+,22+,27-,28+,29+,30+,31+,32+/m1/s1.

What are the key properties of [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate?

[(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate has a molecular weight of 890.83 g/mol, XLogP of 0.72, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-5-yl] dihydrogen phosphate is sourced from PubChem (CID 134351328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).