sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate

C82H113F3N9NaO29S3 — CID 161455824

IUPACsodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate
SMILESCCN(C(=O)OC(C)(C)C)C(CC[C@@H](CO)OC)c1nc(C(=O)CCc2ccc(F)cc2)c(O)c(=O)[nH]1.CCN(C(=O)OC(C)(C)C)C(CC[C@@H](COS(C)(=O)=O)OC)c1nc(OS(C)(=O)=O)c(OS(C)(=O)=O)c(C(=O)CCc2ccc(F)cc2)n1.CCN(C(=O)OC(C)(C)C)C1CC[C@H](OC)Cn2c1nc(C(=O)CCc1ccc(F)cc1)c(O)c2=O.O=CO[O-].[Na+]
InChIInChI=1S/C29H42FN3O13S3.C26H36FN3O7.C26H34FN3O6.CH2O3.Na/c1-9-33(28(35)44-29(2,3)4)22(16-15-21(42-5)18-43-47(6,36)37)26-31-24(23(34)17-12-19-10-13-20(30)14-11-19)25(45-48(7,38)39)27(32-26)46-49(8,40)41;1-6-30(25(35)37-26(2,3)4)19(13-12-18(15-31)36-5)23-28-21(22(33)24(34)29-23)20(32)14-9-16-7-10-17(27)11-8-16;1-6-29(25(34)36-26(2,3)4)19-13-12-18(35-5)15-30-23(19)28-21(22(32)24(30)33)20(31)14-9-16-7-10-17(27)11-8-16;2-1-4-3;/h10-11,13-14,21-22H,9,12,15-18H2,1-8H3;7-8,10-11,18-19,31,33H,6,9,12-15H2,1-5H3,(H,28,29,34);7-8,10-11,18-19,32H,6,9,12-15H2,1-5H3;1,3H;/q;;;;+1/p-1/t21-,22?;2*18-,19?;;/m000../s1
InChIKeyWBDDEZHWSDGPAW-KWILRLRLSA-M
MW1865.02 g/mol
LogP6.14
Rot. Bonds38

About sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate

sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate (PubChem CID 161455824) has the molecular formula C82H113F3N9NaO29S3 and a molecular weight of 1865.02 g/mol. Its IUPAC name is sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate.

Molecular Properties

Compound Namesodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate
PubChem CID161455824
Molecular FormulaC82H113F3N9NaO29S3
Molecular Weight1865.02 g/mol
Exact Mass1863.67
IUPAC Namesodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate
SMILESCCN(C(=O)OC(C)(C)C)C(CC[C@@H](CO)OC)c1nc(C(=O)CCc2ccc(F)cc2)c(O)c(=O)[nH]1.CCN(C(=O)OC(C)(C)C)C(CC[C@@H](COS(C)(=O)=O)OC)c1nc(OS(C)(=O)=O)c(OS(C)(=O)=O)c(C(=O)CCc2ccc(F)cc2)n1.CCN(C(=O)OC(C)(C)C)C1CC[C@H](OC)Cn2c1nc(C(=O)CCc1ccc(F)cc1)c(O)c2=O.O=CO[O-].[Na+]
InChIInChI=1S/C29H42FN3O13S3.C26H36FN3O7.C26H34FN3O6.CH2O3.Na/c1-9-33(28(35)44-29(2,3)4)22(16-15-21(42-5)18-43-47(6,36)37)26-31-24(23(34)17-12-19-10-13-20(30)14-11-19)25(45-48(7,38)39)27(32-26)46-49(8,40)41;1-6-30(25(35)37-26(2,3)4)19(13-12-18(15-31)36-5)23-28-21(22(33)24(34)29-23)20(32)14-9-16-7-10-17(27)11-8-16;1-6-29(25(34)36-26(2,3)4)19-13-12-18(35-5)15-30-23(19)28-21(22(32)24(30)33)20(31)14-9-16-7-10-17(27)11-8-16;2-1-4-3;/h10-11,13-14,21-22H,9,12,15-18H2,1-8H3;7-8,10-11,18-19,31,33H,6,9,12-15H2,1-5H3,(H,28,29,34);7-8,10-11,18-19,32H,6,9,12-15H2,1-5H3;1,3H;/q;;;;+1/p-1/t21-,22?;2*18-,19?;;/m000../s1
InChIKeyWBDDEZHWSDGPAW-KWILRLRLSA-M
XLogP6.14
TPSA514.10 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.02
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate?
The IUPAC name of sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate (CID 161455824) is sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate.
What is the SMILES notation for sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate?
The canonical SMILES for sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate is CCN(C(=O)OC(C)(C)C)C(CC[C@@H](CO)OC)c1nc(C(=O)CCc2ccc(F)cc2)c(O)c(=O)[nH]1.CCN(C(=O)OC(C)(C)C)C(CC[C@@H](COS(C)(=O)=O)OC)c1nc(OS(C)(=O)=O)c(OS(C)(=O)=O)c(C(=O)CCc2ccc(F)cc2)n1.CCN(C(=O)OC(C)(C)C)C1CC[C@H](OC)Cn2c1nc(C(=O)CCc1ccc(F)cc1)c(O)c2=O.O=CO[O-].[Na+].
What is the InChIKey of sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate?
The InChIKey is WBDDEZHWSDGPAW-KWILRLRLSA-M. The full InChI is InChI=1S/C29H42FN3O13S3.C26H36FN3O7.C26H34FN3O6.CH2O3.Na/c1-9-33(28(35)44-29(2,3)4)22(16-15-21(42-5)18-43-47(6,36)37)26-31-24(23(34)17-12-19-10-13-20(30)14-11-19)25(45-48(7,38)39)27(32-26)46-49(8,40)41;1-6-30(25(35)37-26(2,3)4)19(13-12-18(15-31)36-5)23-28-21(22(33)24(34)29-23)20(32)14-9-16-7-10-17(27)11-8-16;1-6-29(25(34)36-26(2,3)4)19-13-12-18(35-5)15-30-23(19)28-21(22(32)24(30)33)20(31)14-9-16-7-10-17(27)11-8-16;2-1-4-3;/h10-11,13-14,21-22H,9,12,15-18H2,1-8H3;7-8,10-11,18-19,31,33H,6,9,12-15H2,1-5H3,(H,28,29,34);7-8,10-11,18-19,32H,6,9,12-15H2,1-5H3;1,3H;/q;;;;+1/p-1/t21-,22?;2*18-,19?;;/m000../s1.
What are the key properties of sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate?
sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate has a molecular weight of 1865.02 g/mol, XLogP of 6.14, 38 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl N-ethyl-N-[(7S)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]carbamate;tert-butyl N-ethyl-N-[(4S)-1-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-5-hydroxy-4-methoxypentyl]carbamate;[(2S)-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-[3-(4-fluorophenyl)propanoyl]-5,6-bis(methylsulfonyloxy)pyrimidin-2-yl]-2-methoxypentyl] methanesulfonate;oxido formate is sourced from PubChem (CID 161455824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).