S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate

C28H47NO11S2 — CID 122651911

IUPACS-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1ccc(OCCN(C[C@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)[C@H](O)CO)cc1CSC(=O)C(C)C
InChIInChI=1S/C28H47NO11S2/c1-16(2)27(38)41-14-18-5-6-20(9-19(18)15-42-28(39)17(3)4)40-8-7-29(10-21(32)25(36)23(34)12-30)11-22(33)26(37)24(35)13-31/h5-6,9,16-17,21-26,30-37H,7-8,10-15H2,1-4H3/t21-,22-,23+,24+,25-,26-/m0/s1
InChIKeyGDCVRMUCKMNZKM-QCVMBYIASA-N
MW637.81 g/mol
LogP-0.65
Rot. Bonds20

About S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate

S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate (PubChem CID 122651911) has the molecular formula C28H47NO11S2 and a molecular weight of 637.81 g/mol. Its IUPAC name is S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
PubChem CID122651911
Molecular FormulaC28H47NO11S2
Molecular Weight637.81 g/mol
Exact Mass637.26
IUPAC NameS-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1ccc(OCCN(C[C@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)[C@H](O)CO)cc1CSC(=O)C(C)C
InChIInChI=1S/C28H47NO11S2/c1-16(2)27(38)41-14-18-5-6-20(9-19(18)15-42-28(39)17(3)4)40-8-7-29(10-21(32)25(36)23(34)12-30)11-22(33)26(37)24(35)13-31/h5-6,9,16-17,21-26,30-37H,7-8,10-15H2,1-4H3/t21-,22-,23+,24+,25-,26-/m0/s1
InChIKeyGDCVRMUCKMNZKM-QCVMBYIASA-N
XLogP-0.65
TPSA208.45 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 5-0.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate?
The IUPAC name of S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate (CID 122651911) is S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate.
What is the SMILES notation for S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate?
The canonical SMILES for S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate is CC(C)C(=O)SCc1ccc(OCCN(C[C@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)[C@H](O)CO)cc1CSC(=O)C(C)C.
What is the InChIKey of S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate?
The InChIKey is GDCVRMUCKMNZKM-QCVMBYIASA-N. The full InChI is InChI=1S/C28H47NO11S2/c1-16(2)27(38)41-14-18-5-6-20(9-19(18)15-42-28(39)17(3)4)40-8-7-29(10-21(32)25(36)23(34)12-30)11-22(33)26(37)24(35)13-31/h5-6,9,16-17,21-26,30-37H,7-8,10-15H2,1-4H3/t21-,22-,23+,24+,25-,26-/m0/s1.
What are the key properties of S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate?
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate has a molecular weight of 637.81 g/mol, XLogP of -0.65, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate is sourced from PubChem (CID 122651911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).