[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C28H36Cl3NO6S — CID 118531003

IUPAC[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC(=O)NCC(CO)(CO)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C28H36Cl3NO6S/c1-17(35)32-13-28(14-33,15-34)16-38-27(37)26-8-6-21(39-26)3-2-4-22-23(25(36)12-24(22)31)7-5-18-9-19(29)11-20(30)10-18/h6,8-11,22-25,33-34,36H,2-5,7,12-16H2,1H3,(H,32,35)/t22-,23-,24-,25-/m1/s1
InChIKeyMHRZLDIISPFACD-ZGFBMJKBSA-N
MW621.02 g/mol
LogP4.88
Rot. Bonds14

About [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118531003) has the molecular formula C28H36Cl3NO6S and a molecular weight of 621.02 g/mol. Its IUPAC name is [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID118531003
Molecular FormulaC28H36Cl3NO6S
Molecular Weight621.02 g/mol
Exact Mass619.13
IUPAC Name[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC(=O)NCC(CO)(CO)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C28H36Cl3NO6S/c1-17(35)32-13-28(14-33,15-34)16-38-27(37)26-8-6-21(39-26)3-2-4-22-23(25(36)12-24(22)31)7-5-18-9-19(29)11-20(30)10-18/h6,8-11,22-25,33-34,36H,2-5,7,12-16H2,1H3,(H,32,35)/t22-,23-,24-,25-/m1/s1
InChIKeyMHRZLDIISPFACD-ZGFBMJKBSA-N
XLogP4.88
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.02
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118531003) is [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CC(=O)NCC(CO)(CO)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is MHRZLDIISPFACD-ZGFBMJKBSA-N. The full InChI is InChI=1S/C28H36Cl3NO6S/c1-17(35)32-13-28(14-33,15-34)16-38-27(37)26-8-6-21(39-26)3-2-4-22-23(25(36)12-24(22)31)7-5-18-9-19(29)11-20(30)10-18/h6,8-11,22-25,33-34,36H,2-5,7,12-16H2,1H3,(H,32,35)/t22-,23-,24-,25-/m1/s1.
What are the key properties of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 621.02 g/mol, XLogP of 4.88, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118531003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).