methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate

C30H42ClNO9S — CID 176648918

IUPACmethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate
SMILESC#CCOCCCCCCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](CC(C)=S)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(Cl)cc2)O1
InChIInChI=1S/C30H42ClNO9S/c1-4-13-39-14-7-5-6-8-15-40-30(29(37)38-3)18-24(33)23(16-20(2)42)28(41-30)27(36)25(34)19-32-26(35)17-21-9-11-22(31)12-10-21/h1,9-12,23-25,27-28,33-34,36H,5-8,13-19H2,2-3H3,(H,32,35)/t23-,24+,25-,27-,28-,30-/m1/s1
InChIKeyQUGDUVKYWRNWDE-HZCVYACOSA-N
MW628.18 g/mol
LogP2.36
Rot. Bonds18

About methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate

methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate (PubChem CID 176648918) has the molecular formula C30H42ClNO9S and a molecular weight of 628.18 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate
PubChem CID176648918
Molecular FormulaC30H42ClNO9S
Molecular Weight628.18 g/mol
Exact Mass627.23
IUPAC Namemethyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate
SMILESC#CCOCCCCCCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](CC(C)=S)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(Cl)cc2)O1
InChIInChI=1S/C30H42ClNO9S/c1-4-13-39-14-7-5-6-8-15-40-30(29(37)38-3)18-24(33)23(16-20(2)42)28(41-30)27(36)25(34)19-32-26(35)17-21-9-11-22(31)12-10-21/h1,9-12,23-25,27-28,33-34,36H,5-8,13-19H2,2-3H3,(H,32,35)/t23-,24+,25-,27-,28-,30-/m1/s1
InChIKeyQUGDUVKYWRNWDE-HZCVYACOSA-N
XLogP2.36
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.18
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate (CID 176648918) is methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate is C#CCOCCCCCCO[C@]1(C(=O)OC)C[C@H](O)[C@@H](CC(C)=S)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc2ccc(Cl)cc2)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate?
The InChIKey is QUGDUVKYWRNWDE-HZCVYACOSA-N. The full InChI is InChI=1S/C30H42ClNO9S/c1-4-13-39-14-7-5-6-8-15-40-30(29(37)38-3)18-24(33)23(16-20(2)42)28(41-30)27(36)25(34)19-32-26(35)17-21-9-11-22(31)12-10-21/h1,9-12,23-25,27-28,33-34,36H,5-8,13-19H2,2-3H3,(H,32,35)/t23-,24+,25-,27-,28-,30-/m1/s1.
What are the key properties of methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate has a molecular weight of 628.18 g/mol, XLogP of 2.36, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-(6-prop-2-ynoxyhexoxy)-5-(2-sulfanylidenepropyl)oxane-2-carboxylate is sourced from PubChem (CID 176648918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).