tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate

C37H40ClFN2O6S — CID 58531528

IUPACtert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(CCC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H40ClFN2O6S/c1-37(2,3)47-36(43)40-32(22-26-9-6-5-7-10-26)33(42)19-15-27-11-8-12-29(21-27)25-41(24-28-13-17-31(39)18-14-28)48(44,45)35-23-30(38)16-20-34(35)46-4/h5-14,16-18,20-21,23,32H,15,19,22,24-25H2,1-4H3,(H,40,43)/t32-/m1/s1
InChIKeyZCQMFJKCGAYOSV-JGCGQSQUSA-N
MW695.25 g/mol
LogP7.52
Rot. Bonds14

About tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 58531528) has the molecular formula C37H40ClFN2O6S and a molecular weight of 695.25 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID58531528
Molecular FormulaC37H40ClFN2O6S
Molecular Weight695.25 g/mol
Exact Mass694.23
IUPAC Nametert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(CCC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H40ClFN2O6S/c1-37(2,3)47-36(43)40-32(22-26-9-6-5-7-10-26)33(42)19-15-27-11-8-12-29(21-27)25-41(24-28-13-17-31(39)18-14-28)48(44,45)35-23-30(38)16-20-34(35)46-4/h5-14,16-18,20-21,23,32H,15,19,22,24-25H2,1-4H3,(H,40,43)/t32-/m1/s1
InChIKeyZCQMFJKCGAYOSV-JGCGQSQUSA-N
XLogP7.52
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.25
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate (CID 58531528) is tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate is COc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cccc(CCC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is ZCQMFJKCGAYOSV-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H40ClFN2O6S/c1-37(2,3)47-36(43)40-32(22-26-9-6-5-7-10-26)33(42)19-15-27-11-8-12-29(21-27)25-41(24-28-13-17-31(39)18-14-28)48(44,45)35-23-30(38)16-20-34(35)46-4/h5-14,16-18,20-21,23,32H,15,19,22,24-25H2,1-4H3,(H,40,43)/t32-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 695.25 g/mol, XLogP of 7.52, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[3-[[(5-chloro-2-methoxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-3-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 58531528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).