tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate

C43H44ClN7O6S — CID 118426051

IUPACtert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(NC(=O)OCc2ccccc2)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C43H44ClN7O6S/c1-43(2,3)57-42(53)50(26-32-22-21-31(24-45-32)48-41(52)56-28-29-13-6-4-7-14-29)33-16-12-15-30(23-33)47-40-46-25-37(44)39(49-40)36-27-51(38-20-11-10-19-35(36)38)58(54,55)34-17-8-5-9-18-34/h4-11,13-14,17-22,24-25,27,30,33H,12,15-16,23,26,28H2,1-3H3,(H,48,52)(H,46,47,49)/t30-,33+/m1/s1
InChIKeyVEQWYQYYAZZALF-NDKRRWIDSA-N
MW822.39 g/mol
LogP9.29
Rot. Bonds11

About tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate

tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate (PubChem CID 118426051) has the molecular formula C43H44ClN7O6S and a molecular weight of 822.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate
PubChem CID118426051
Molecular FormulaC43H44ClN7O6S
Molecular Weight822.39 g/mol
Exact Mass821.28
IUPAC Nametert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(NC(=O)OCc2ccccc2)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C43H44ClN7O6S/c1-43(2,3)57-42(53)50(26-32-22-21-31(24-45-32)48-41(52)56-28-29-13-6-4-7-14-29)33-16-12-15-30(23-33)47-40-46-25-37(44)39(49-40)36-27-51(38-20-11-10-19-35(36)38)58(54,55)34-17-8-5-9-18-34/h4-11,13-14,17-22,24-25,27,30,33H,12,15-16,23,26,28H2,1-3H3,(H,48,52)(H,46,47,49)/t30-,33+/m1/s1
InChIKeyVEQWYQYYAZZALF-NDKRRWIDSA-N
XLogP9.29
TPSA157.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.39
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate (CID 118426051) is tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(NC(=O)OCc2ccccc2)cn1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?
The InChIKey is VEQWYQYYAZZALF-NDKRRWIDSA-N. The full InChI is InChI=1S/C43H44ClN7O6S/c1-43(2,3)57-42(53)50(26-32-22-21-31(24-45-32)48-41(52)56-28-29-13-6-4-7-14-29)33-16-12-15-30(23-33)47-40-46-25-37(44)39(49-40)36-27-51(38-20-11-10-19-35(36)38)58(54,55)34-17-8-5-9-18-34/h4-11,13-14,17-22,24-25,27,30,33H,12,15-16,23,26,28H2,1-3H3,(H,48,52)(H,46,47,49)/t30-,33+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate has a molecular weight of 822.39 g/mol, XLogP of 9.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-N-[[5-(phenylmethoxycarbonylamino)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 118426051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).