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

C26H33NO13S2 — CID 134483093

IUPACcyclohexylmethyl (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
SMILESCc1oc(=O)oc1COC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C)C(=O)OCC1CCCCC1
InChIInChI=1S/C26H33NO13S2/c1-14-18(39-22(30)37-14)11-35-24(32)41-13-17(20(28)34-10-16-8-6-5-7-9-16)27-21(29)26(3,4)42-25(33)36-12-19-15(2)38-23(31)40-19/h16-17H,5-13H2,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyIJSVFZGWOOSEJS-KRWDZBQOSA-N
MW631.68 g/mol
LogP4.22
Rot. Bonds12

About 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

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 (PubChem CID 134483093) has the molecular formula C26H33NO13S2 and a molecular weight of 631.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexylmethyl (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
PubChem CID134483093
Molecular FormulaC26H33NO13S2
Molecular Weight631.68 g/mol
Exact Mass631.14
IUPAC Namecyclohexylmethyl (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
SMILESCc1oc(=O)oc1COC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C)C(=O)OCC1CCCCC1
InChIInChI=1S/C26H33NO13S2/c1-14-18(39-22(30)37-14)11-35-24(32)41-13-17(20(28)34-10-16-8-6-5-7-9-16)27-21(29)26(3,4)42-25(33)36-12-19-15(2)38-23(31)40-19/h16-17H,5-13H2,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyIJSVFZGWOOSEJS-KRWDZBQOSA-N
XLogP4.22
TPSA194.70 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(=O)oc1COC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCc1oc(=O)oc1C)C(=O)OCC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is IJSVFZGWOOSEJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33NO13S2/c1-14-18(39-22(30)37-14)11-35-24(32)41-13-17(20(28)34-10-16-8-6-5-7-9-16)27-21(29)26(3,4)42-25(33)36-12-19-15(2)38-23(31)40-19/h16-17H,5-13H2,1-4H3,(H,27,29)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.68 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134483093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).