tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate

C26H36N2O6S — CID 69137259

IUPACtert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate
SMILESCOc1cccc(S(=O)(=O)N(CC2CC2)C(Cc2ccccc2)C(O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H36N2O6S/c1-26(2,3)34-25(30)27-17-24(29)23(15-19-9-6-5-7-10-19)28(18-20-13-14-20)35(31,32)22-12-8-11-21(16-22)33-4/h5-12,16,20,23-24,29H,13-15,17-18H2,1-4H3,(H,27,30)
InChIKeyQJKZEUCSDVTHBV-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.59
Rot. Bonds11

About tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate

tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate (PubChem CID 69137259) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate
PubChem CID69137259
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Nametert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate
SMILESCOc1cccc(S(=O)(=O)N(CC2CC2)C(Cc2ccccc2)C(O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H36N2O6S/c1-26(2,3)34-25(30)27-17-24(29)23(15-19-9-6-5-7-10-19)28(18-20-13-14-20)35(31,32)22-12-8-11-21(16-22)33-4/h5-12,16,20,23-24,29H,13-15,17-18H2,1-4H3,(H,27,30)
InChIKeyQJKZEUCSDVTHBV-UHFFFAOYSA-N
XLogP3.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
CID 15947593
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 15947689
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 69224584
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
tert-butyl N-[[1-[3-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
CID 57023264
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361888
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361886
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate (CID 69137259) is tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate is COc1cccc(S(=O)(=O)N(CC2CC2)C(Cc2ccccc2)C(O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate?
The InChIKey is QJKZEUCSDVTHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-26(2,3)34-25(30)27-17-24(29)23(15-19-9-6-5-7-10-19)28(18-20-13-14-20)35(31,32)22-12-8-11-21(16-22)33-4/h5-12,16,20,23-24,29H,13-15,17-18H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate?
tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate has a molecular weight of 504.65 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate is sourced from PubChem (CID 69137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).