2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate

C32H48N6O9S2 — CID 88617997

IUPAC2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESCc1cc(OC(=O)N(C)SN(C)C(=O)OCCOCCOC(=O)N(C)SN(C)C(=O)Oc2cc(C)c(N(C)C)c(C)c2)cc(C)c1N(C)C
InChIInChI=1S/C32H48N6O9S2/c1-21-17-25(18-22(2)27(21)33(5)6)46-31(41)37(11)48-35(9)29(39)44-15-13-43-14-16-45-30(40)36(10)49-38(12)32(42)47-26-19-23(3)28(34(7)8)24(4)20-26/h17-20H,13-16H2,1-12H3
InChIKeyHFMOIXILRSGSTO-UHFFFAOYSA-N
MW724.90 g/mol
LogP5.89
Rot. Bonds14

About 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate

2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate (PubChem CID 88617997) has the molecular formula C32H48N6O9S2 and a molecular weight of 724.90 g/mol. Its IUPAC name is 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate
PubChem CID88617997
Molecular FormulaC32H48N6O9S2
Molecular Weight724.90 g/mol
Exact Mass724.29
IUPAC Name2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESCc1cc(OC(=O)N(C)SN(C)C(=O)OCCOCCOC(=O)N(C)SN(C)C(=O)Oc2cc(C)c(N(C)C)c(C)c2)cc(C)c1N(C)C
InChIInChI=1S/C32H48N6O9S2/c1-21-17-25(18-22(2)27(21)33(5)6)46-31(41)37(11)48-35(9)29(39)44-15-13-43-14-16-45-30(40)36(10)49-38(12)32(42)47-26-19-23(3)28(34(7)8)24(4)20-26/h17-20H,13-16H2,1-12H3
InChIKeyHFMOIXILRSGSTO-UHFFFAOYSA-N
XLogP5.89
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate?
The IUPAC name of 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate (CID 88617997) is 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate.
What is the SMILES notation for 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate?
The canonical SMILES for 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate is Cc1cc(OC(=O)N(C)SN(C)C(=O)OCCOCCOC(=O)N(C)SN(C)C(=O)Oc2cc(C)c(N(C)C)c(C)c2)cc(C)c1N(C)C.
What is the InChIKey of 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate?
The InChIKey is HFMOIXILRSGSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O9S2/c1-21-17-25(18-22(2)27(21)33(5)6)46-31(41)37(11)48-35(9)29(39)44-15-13-43-14-16-45-30(40)36(10)49-38(12)32(42)47-26-19-23(3)28(34(7)8)24(4)20-26/h17-20H,13-16H2,1-12H3.
What are the key properties of 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate?
2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate has a molecular weight of 724.90 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethoxy]ethyl N-[[4-(dimethylamino)-3,5-dimethylphenoxy]carbonyl-methylamino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 88617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).