YDVKBTDHNPLJJJ-SZUFIYSYSA-N

Name: YDVKBTDHNPLJJJ-SZUFIYSYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₃₃F₂NO₄S — CID 154150948

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

SMILESCOC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2C=CC(O)[C@H](C)CCCc2ccccc2)s1

InChIInChI=1S/C27H33F2NO4S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)26(33)30(21)17-7-12-22-14-16-24(35-22)25(32)34-2/h3-5,9-10,13-16,19,21,23,31H,6-8,11-12,17-18H2,1-2H3/t19-,21+,23?/m1/s1

InChIKeyYDVKBTDHNPLJJJ-SZUFIYSYSA-N

MW505.63 g/mol

LogP5.28

Rot. Bonds12

About YDVKBTDHNPLJJJ-SZUFIYSYSA-N

YDVKBTDHNPLJJJ-SZUFIYSYSA-N (PubChem CID 154150948) has the molecular formula C₂₇H₃₃F₂NO₄S and a molecular weight of 505.63 g/mol. Its IUPAC name is methyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name	YDVKBTDHNPLJJJ-SZUFIYSYSA-N
PubChem CID	154150948
Molecular Formula	C₂₇H₃₃F₂NO₄S
Molecular Weight	505.63 g/mol
Exact Mass	505.21
IUPAC Name	methyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
SMILES	COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2C=CC(O)[C@H](C)CCCc2ccccc2)s1
InChI	InChI=1S/C27H33F2NO4S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)26(33)30(21)17-7-12-22-14-16-24(35-22)25(32)34-2/h3-5,9-10,13-16,19,21,23,31H,6-8,11-12,17-18H2,1-2H3/t19-,21+,23?/m1/s1
InChIKey	YDVKBTDHNPLJJJ-SZUFIYSYSA-N
XLogP	5.28
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YDVKBTDHNPLJJJ-SZUFIYSYSA-N?

The IUPAC name of YDVKBTDHNPLJJJ-SZUFIYSYSA-N (CID 154150948) is methyl 5-[3-[(5R)-3,3-difluoro-5-[(4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for YDVKBTDHNPLJJJ-SZUFIYSYSA-N?

The canonical SMILES for YDVKBTDHNPLJJJ-SZUFIYSYSA-N is COC(=O)c1ccc(CCCN2C(=O)C(F)(F)C[C@@H]2C=CC(O)[C@H](C)CCCc2ccccc2)s1.

What is the InChIKey of YDVKBTDHNPLJJJ-SZUFIYSYSA-N?

The InChIKey is YDVKBTDHNPLJJJ-SZUFIYSYSA-N. The full InChI is InChI=1S/C27H33F2NO4S/c1-19(8-6-11-20-9-4-3-5-10-20)23(31)15-13-21-18-27(28,29)26(33)30(21)17-7-12-22-14-16-24(35-22)25(32)34-2/h3-5,9-10,13-16,19,21,23,31H,6-8,11-12,17-18H2,1-2H3/t19-,21+,23?/m1/s1.

What are the key properties of YDVKBTDHNPLJJJ-SZUFIYSYSA-N?

YDVKBTDHNPLJJJ-SZUFIYSYSA-N has a molecular weight of 505.63 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for YDVKBTDHNPLJJJ-SZUFIYSYSA-N is sourced from PubChem (CID 154150948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154150948 — identifiers, structure, computed properties (public domain)

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