tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate

C36H37FN6O5S — CID 118025388

IUPACtert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(F)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C36H37FN6O5S/c1-36(2,3)48-35(45)41-24-18-16-23(17-19-24)33(44)39-25-10-9-11-26(20-25)40-34-38-21-30(37)32(42-34)29-22-43(31-15-8-7-14-28(29)31)49(46,47)27-12-5-4-6-13-27/h4-8,12-19,21-22,25-26H,9-11,20H2,1-3H3,(H,39,44)(H,41,45)(H,38,40,42)/t25-,26+/m0/s1
InChIKeyWRCYHYBKIQPFDS-IZZNHLLZSA-N
MW684.79 g/mol
LogP6.97
Rot. Bonds8

About tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 118025388) has the molecular formula C36H37FN6O5S and a molecular weight of 684.79 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID118025388
Molecular FormulaC36H37FN6O5S
Molecular Weight684.79 g/mol
Exact Mass684.25
IUPAC Nametert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(F)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C36H37FN6O5S/c1-36(2,3)48-35(45)41-24-18-16-23(17-19-24)33(44)39-25-10-9-11-26(20-25)40-34-38-21-30(37)32(42-34)29-22-43(31-15-8-7-14-28(29)31)49(46,47)27-12-5-4-6-13-27/h4-8,12-19,21-22,25-26H,9-11,20H2,1-3H3,(H,39,44)(H,41,45)(H,38,40,42)/t25-,26+/m0/s1
InChIKeyWRCYHYBKIQPFDS-IZZNHLLZSA-N
XLogP6.97
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (CID 118025388) is tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(F)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is WRCYHYBKIQPFDS-IZZNHLLZSA-N. The full InChI is InChI=1S/C36H37FN6O5S/c1-36(2,3)48-35(45)41-24-18-16-23(17-19-24)33(44)39-25-10-9-11-26(20-25)40-34-38-21-30(37)32(42-34)29-22-43(31-15-8-7-14-28(29)31)49(46,47)27-12-5-4-6-13-27/h4-8,12-19,21-22,25-26H,9-11,20H2,1-3H3,(H,39,44)(H,41,45)(H,38,40,42)/t25-,26+/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 684.79 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 118025388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).