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

C39H42N6O5S — CID 118025176

IUPACtert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(C4CC4)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C39H42N6O5S/c1-39(2,3)50-38(47)43-27-20-18-26(19-21-27)36(46)41-28-10-9-11-29(22-28)42-37-40-23-32(25-16-17-25)35(44-37)33-24-45(34-15-8-7-14-31(33)34)51(48,49)30-12-5-4-6-13-30/h4-8,12-15,18-21,23-25,28-29H,9-11,16-17,22H2,1-3H3,(H,41,46)(H,43,47)(H,40,42,44)/t28-,29+/m0/s1
InChIKeyJYGTYLDXEBIBHD-URLMMPGGSA-N
MW706.87 g/mol
LogP7.71
Rot. Bonds9

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

tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 118025176) has the molecular formula C39H42N6O5S and a molecular weight of 706.87 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID118025176
Molecular FormulaC39H42N6O5S
Molecular Weight706.87 g/mol
Exact Mass706.29
IUPAC Nametert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(C4CC4)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C39H42N6O5S/c1-39(2,3)50-38(47)43-27-20-18-26(19-21-27)36(46)41-28-10-9-11-29(22-28)42-37-40-23-32(25-16-17-25)35(44-37)33-24-45(34-15-8-7-14-31(33)34)51(48,49)30-12-5-4-6-13-30/h4-8,12-15,18-21,23-25,28-29H,9-11,16-17,22H2,1-3H3,(H,41,46)(H,43,47)(H,40,42,44)/t28-,29+/m0/s1
InChIKeyJYGTYLDXEBIBHD-URLMMPGGSA-N
XLogP7.71
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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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-cyclopropylpyrimidin-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-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (CID 118025176) is tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-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-cyclopropylpyrimidin-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-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(C4CC4)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-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is JYGTYLDXEBIBHD-URLMMPGGSA-N. The full InChI is InChI=1S/C39H42N6O5S/c1-39(2,3)50-38(47)43-27-20-18-26(19-21-27)36(46)41-28-10-9-11-29(22-28)42-37-40-23-32(25-16-17-25)35(44-37)33-24-45(34-15-8-7-14-31(33)34)51(48,49)30-12-5-4-6-13-30/h4-8,12-15,18-21,23-25,28-29H,9-11,16-17,22H2,1-3H3,(H,41,46)(H,43,47)(H,40,42,44)/t28-,29+/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 706.87 g/mol, XLogP of 7.71, 9 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-cyclopropylpyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 118025176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).