[(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid

C45H56FN9O12S2 — CID 137424924

IUPAC[(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CNC(=O)OC(C)(C)C)ccc(N3CC[C@@H](NC(=O)O)[C@@H](F)C3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C45H56FN9O12S2/c1-45(2,3)67-44(59)47-23-32(56)24-48-68(60,61)39-20-19-38(53-22-21-37(36(46)28-53)49-43(57)58)40(42-50-52-55(51-42)27-31-11-17-35(66-6)18-12-31)41(39)69(62,63)54(25-29-7-13-33(64-4)14-8-29)26-30-9-15-34(65-5)16-10-30/h7-20,32,36-37,48-49,56H,21-28H2,1-6H3,(H,47,59)(H,57,58)/t32-,36+,37-/m1/s1
InChIKeyLWUCSLMKNGFWSY-ICRIZVNTSA-N
MW998.13 g/mol
LogP4.15
Rot. Bonds20

About [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid

[(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid (PubChem CID 137424924) has the molecular formula C45H56FN9O12S2 and a molecular weight of 998.13 g/mol. Its IUPAC name is [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid
PubChem CID137424924
Molecular FormulaC45H56FN9O12S2
Molecular Weight998.13 g/mol
Exact Mass997.35
IUPAC Name[(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CNC(=O)OC(C)(C)C)ccc(N3CC[C@@H](NC(=O)O)[C@@H](F)C3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C45H56FN9O12S2/c1-45(2,3)67-44(59)47-23-32(56)24-48-68(60,61)39-20-19-38(53-22-21-37(36(46)28-53)49-43(57)58)40(42-50-52-55(51-42)27-31-11-17-35(66-6)18-12-31)41(39)69(62,63)54(25-29-7-13-33(64-4)14-8-29)26-30-9-15-34(65-5)16-10-30/h7-20,32,36-37,48-49,56H,21-28H2,1-6H3,(H,47,59)(H,57,58)/t32-,36+,37-/m1/s1
InChIKeyLWUCSLMKNGFWSY-ICRIZVNTSA-N
XLogP4.15
TPSA265.97 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.13
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid?
The IUPAC name of [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid (CID 137424924) is [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CNC(=O)OC(C)(C)C)ccc(N3CC[C@@H](NC(=O)O)[C@@H](F)C3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid?
The InChIKey is LWUCSLMKNGFWSY-ICRIZVNTSA-N. The full InChI is InChI=1S/C45H56FN9O12S2/c1-45(2,3)67-44(59)47-23-32(56)24-48-68(60,61)39-20-19-38(53-22-21-37(36(46)28-53)49-43(57)58)40(42-50-52-55(51-42)27-31-11-17-35(66-6)18-12-31)41(39)69(62,63)54(25-29-7-13-33(64-4)14-8-29)26-30-9-15-34(65-5)16-10-30/h7-20,32,36-37,48-49,56H,21-28H2,1-6H3,(H,47,59)(H,57,58)/t32-,36+,37-/m1/s1.
What are the key properties of [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid?
[(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid has a molecular weight of 998.13 g/mol, XLogP of 4.15, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-3-fluoropiperidin-4-yl]carbamic acid is sourced from PubChem (CID 137424924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).