[(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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

C40H55F2N6O12P — CID 134352474

About [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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 134352474) has the molecular formula C40H55F2N6O12P and a molecular weight of 880.88 g/mol. Its IUPAC name is [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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: 134352474
• Molecular Formula: C40H55F2N6O12P
• Molecular Weight: 880.88 g/mol
• Exact Mass: 880.36
• IUPAC Name: [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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: CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2C[C@H](OP(=O)(O)O)C[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@@H](C)C[C@H]2C(=O)O[C@H]1C
• InChI: InChI=1S/C40H55F2N6O12P/c1-5-6-7-8-12-33(49)44-29(17-25-15-26(41)18-27(42)16-25)35(50)45-34-24(4)59-40(55)32-14-22(2)20-47(32)37(52)23(3)43-36(51)30-11-9-10-13-46(30)38(53)31-19-28(60-61(56,57)58)21-48(31)39(34)54/h8,12,15-16,18,22-24,28-32,34H,5-7,9-11,13-14,17,19-21H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)(H2,56,57,58)/b12-8+/t22-,23-,24-,28+,29-,30-,31-,32-,34-/m0/s1
• InChIKey: GKNIBSPMPPISRZ-QGCTVAHGSA-N
• XLogP: 1.37
• TPSA: 241.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	880.88
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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 134352474) is [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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 CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2C[C@H](OP(=O)(O)O)C[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@@H](C)C[C@H]2C(=O)O[C@H]1C.

What is the InChIKey of [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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 GKNIBSPMPPISRZ-QGCTVAHGSA-N. The full InChI is InChI=1S/C40H55F2N6O12P/c1-5-6-7-8-12-33(49)44-29(17-25-15-26(41)18-27(42)16-25)35(50)45-34-24(4)59-40(55)32-14-22(2)20-47(32)37(52)23(3)43-36(51)30-11-9-10-13-46(30)38(53)31-19-28(60-61(56,57)58)21-48(31)39(34)54/h8,12,15-16,18,22-24,28-32,34H,5-7,9-11,13-14,17,19-21H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)(H2,56,57,58)/b12-8+/t22-,23-,24-,28+,29-,30-,31-,32-,34-/m0/s1.

What are the key properties of [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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 880.88 g/mol, XLogP of 1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,9S,10S,13S,15S,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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 134352474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).