tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate

C28H38ClNO6S — CID 88547626

IUPACtert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
SMILESCCC[C@@](C=O)(CCc1ccc(Sc2cc(OCC)ccc2OCOC)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H38ClNO6S/c1-7-14-28(18-31,30-26(32)36-27(3,4)5)15-13-20-9-11-22(17-23(20)29)37-25-16-21(34-8-2)10-12-24(25)35-19-33-6/h9-12,16-18H,7-8,13-15,19H2,1-6H3,(H,30,32)/t28-/m0/s1
InChIKeyMUSVCOXSVCUKKR-NDEPHWFRSA-N
MW552.13 g/mol
LogP7.07
Rot. Bonds14

About tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate (PubChem CID 88547626) has the molecular formula C28H38ClNO6S and a molecular weight of 552.13 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
PubChem CID88547626
Molecular FormulaC28H38ClNO6S
Molecular Weight552.13 g/mol
Exact Mass551.21
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
SMILESCCC[C@@](C=O)(CCc1ccc(Sc2cc(OCC)ccc2OCOC)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H38ClNO6S/c1-7-14-28(18-31,30-26(32)36-27(3,4)5)15-13-20-9-11-22(17-23(20)29)37-25-16-21(34-8-2)10-12-24(25)35-19-33-6/h9-12,16-18H,7-8,13-15,19H2,1-6H3,(H,30,32)/t28-/m0/s1
InChIKeyMUSVCOXSVCUKKR-NDEPHWFRSA-N
XLogP7.07
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.13
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67287699
tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
CID 67288260
tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
CID 67288319
[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
CID 67287828
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68745941
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate (CID 88547626) is tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate is CCC[C@@](C=O)(CCc1ccc(Sc2cc(OCC)ccc2OCOC)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
The InChIKey is MUSVCOXSVCUKKR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H38ClNO6S/c1-7-14-28(18-31,30-26(32)36-27(3,4)5)15-13-20-9-11-22(17-23(20)29)37-25-16-21(34-8-2)10-12-24(25)35-19-33-6/h9-12,16-18H,7-8,13-15,19H2,1-6H3,(H,30,32)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate has a molecular weight of 552.13 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate is sourced from PubChem (CID 88547626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).