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

C31H45ClNO8PS — CID 67288260

IUPACtert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
SMILESCCC[C@](CCc1ccc(Sc2cc(C3CC3)ccc2OCOC)cc1Cl)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45ClNO8PS/c1-8-16-31(20-40-42(35,37-6)38-7,33-29(34)41-30(2,3)4)17-15-23-11-13-25(19-26(23)32)43-28-18-24(22-9-10-22)12-14-27(28)39-21-36-5/h11-14,18-19,22H,8-10,15-17,20-21H2,1-7H3,(H,33,34)/t31-/m0/s1
InChIKeyCWBRZGABOCCGDE-HKBQPEDESA-N
MW658.19 g/mol
LogP8.77
Rot. Bonds17

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

tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate (PubChem CID 67288260) has the molecular formula C31H45ClNO8PS and a molecular weight of 658.19 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
PubChem CID67288260
Molecular FormulaC31H45ClNO8PS
Molecular Weight658.19 g/mol
Exact Mass657.23
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
SMILESCCC[C@](CCc1ccc(Sc2cc(C3CC3)ccc2OCOC)cc1Cl)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45ClNO8PS/c1-8-16-31(20-40-42(35,37-6)38-7,33-29(34)41-30(2,3)4)17-15-23-11-13-25(19-26(23)32)43-28-18-24(22-9-10-22)12-14-27(28)39-21-36-5/h11-14,18-19,22H,8-10,15-17,20-21H2,1-7H3,(H,33,34)/t31-/m0/s1
InChIKeyCWBRZGABOCCGDE-HKBQPEDESA-N
XLogP8.77
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.19
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
CID 88547626
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
tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
CID 58022577
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68745941
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane
CID 175274341
[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
CID 67287746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate (CID 67288260) is tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate is CCC[C@](CCc1ccc(Sc2cc(C3CC3)ccc2OCOC)cc1Cl)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate?
The InChIKey is CWBRZGABOCCGDE-HKBQPEDESA-N. The full InChI is InChI=1S/C31H45ClNO8PS/c1-8-16-31(20-40-42(35,37-6)38-7,33-29(34)41-30(2,3)4)17-15-23-11-13-25(19-26(23)32)43-28-18-24(22-9-10-22)12-14-27(28)39-21-36-5/h11-14,18-19,22H,8-10,15-17,20-21H2,1-7H3,(H,33,34)/t31-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate has a molecular weight of 658.19 g/mol, XLogP of 8.77, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate is sourced from PubChem (CID 67288260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).