[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

C29H41NO8S — CID 121266194

IUPAC[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)s2)cc1
InChIInChI=1S/C29H41NO8S/c1-2-3-4-8-23(32)19-9-11-21(12-10-19)30-20(13-16-27(30)35)6-5-7-22-14-15-26(39-22)29(37)38-18-25(34)28(36)24(33)17-31/h9-12,14-15,20,23-25,28,31-34,36H,2-8,13,16-18H2,1H3/t20-,23-,24+,25-,28+/m0/s1
InChIKeySUZRRBQYPPGNJP-JXHWXAOWSA-N
MW563.71 g/mol
LogP3.11
Rot. Bonds16

About [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate

[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 121266194) has the molecular formula C29H41NO8S and a molecular weight of 563.71 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
PubChem CID121266194
Molecular FormulaC29H41NO8S
Molecular Weight563.71 g/mol
Exact Mass563.26
IUPAC Name[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)s2)cc1
InChIInChI=1S/C29H41NO8S/c1-2-3-4-8-23(32)19-9-11-21(12-10-19)30-20(13-16-27(30)35)6-5-7-22-14-15-26(39-22)29(37)38-18-25(34)28(36)24(33)17-31/h9-12,14-15,20,23-25,28,31-34,36H,2-8,13,16-18H2,1H3/t20-,23-,24+,25-,28+/m0/s1
InChIKeySUZRRBQYPPGNJP-JXHWXAOWSA-N
XLogP3.11
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate (CID 121266194) is [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)s2)cc1.
What is the InChIKey of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
The InChIKey is SUZRRBQYPPGNJP-JXHWXAOWSA-N. The full InChI is InChI=1S/C29H41NO8S/c1-2-3-4-8-23(32)19-9-11-21(12-10-19)30-20(13-16-27(30)35)6-5-7-22-14-15-26(39-22)29(37)38-18-25(34)28(36)24(33)17-31/h9-12,14-15,20,23-25,28,31-34,36H,2-8,13,16-18H2,1H3/t20-,23-,24+,25-,28+/m0/s1.
What are the key properties of [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate?
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 563.71 g/mol, XLogP of 3.11, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 121266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).