[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate

C27H43NO11S2 — CID 134483199

IUPAC[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C27H43NO11S2/c1-25(2,3)21(31)35-15-37-23(33)40-14-18(19(29)39-17-12-10-9-11-13-17)28-20(30)27(7,8)41-24(34)38-16-36-22(32)26(4,5)6/h17-18H,9-16H2,1-8H3,(H,28,30)/t18-/m0/s1
InChIKeyOOEPSCMOCKVMAI-SFHVURJKSA-N
MW621.77 g/mol
LogP4.96
Rot. Bonds11

About [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate

[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate (PubChem CID 134483199) has the molecular formula C27H43NO11S2 and a molecular weight of 621.77 g/mol. Its IUPAC name is [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
PubChem CID134483199
Molecular FormulaC27H43NO11S2
Molecular Weight621.77 g/mol
Exact Mass621.23
IUPAC Name[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C27H43NO11S2/c1-25(2,3)21(31)35-15-37-23(33)40-14-18(19(29)39-17-12-10-9-11-13-17)28-20(30)27(7,8)41-24(34)38-16-36-22(32)26(4,5)6/h17-18H,9-16H2,1-8H3,(H,28,30)/t18-/m0/s1
InChIKeyOOEPSCMOCKVMAI-SFHVURJKSA-N
XLogP4.96
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
CID 134483191
(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134483035
[(2R)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 142436146
cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382350
cyclohexylmethyl (2R)-2-[[2-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoyl]amino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
CID 134483093
(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 157432691
CID 89270420
CID 89270420
(1-cyclopentyloxy-1-oxobutan-2-yl)carbamic acid
CID 141154761
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate (CID 134483199) is [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)C(C)(C)C)C(=O)OC1CCCCC1.
What is the InChIKey of [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate?
The InChIKey is OOEPSCMOCKVMAI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H43NO11S2/c1-25(2,3)21(31)35-15-37-23(33)40-14-18(19(29)39-17-12-10-9-11-13-17)28-20(30)27(7,8)41-24(34)38-16-36-22(32)26(4,5)6/h17-18H,9-16H2,1-8H3,(H,28,30)/t18-/m0/s1.
What are the key properties of [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate?
[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 621.77 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).