2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid

C32H35FN4O4S — CID 66586559

IUPAC2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3-c3ccc(N4CC[C@@H](F)C4=O)nc3)cs2)CCCC[C@H]1C1CCCC1
InChIInChI=1S/C32H35FN4O4S/c33-26-14-16-36(31(26)41)28-13-12-21(18-34-28)23-9-3-4-11-24(23)27-19-42-32(35-27)37-15-6-5-10-22(20-7-1-2-8-20)25(30(37)40)17-29(38)39/h3-4,9,11-13,18-20,22,25-26H,1-2,5-8,10,14-17H2,(H,38,39)/t22-,25-,26+/m0/s1
InChIKeyQDIBSAURKQRAOT-UCGXPXSYSA-N
MW590.72 g/mol
LogP6.36
Rot. Bonds7

About 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid

2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid (PubChem CID 66586559) has the molecular formula C32H35FN4O4S and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid
PubChem CID66586559
Molecular FormulaC32H35FN4O4S
Molecular Weight590.72 g/mol
Exact Mass590.24
IUPAC Name2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3-c3ccc(N4CC[C@@H](F)C4=O)nc3)cs2)CCCC[C@H]1C1CCCC1
InChIInChI=1S/C32H35FN4O4S/c33-26-14-16-36(31(26)41)28-13-12-21(18-34-28)23-9-3-4-11-24(23)27-19-42-32(35-27)37-15-6-5-10-22(20-7-1-2-8-20)25(30(37)40)17-29(38)39/h3-4,9,11-13,18-20,22,25-26H,1-2,5-8,10,14-17H2,(H,38,39)/t22-,25-,26+/m0/s1
InChIKeyQDIBSAURKQRAOT-UCGXPXSYSA-N
XLogP6.36
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid (CID 66586559) is 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid is O=C(O)C[C@@H]1C(=O)N(c2nc(-c3ccccc3-c3ccc(N4CC[C@@H](F)C4=O)nc3)cs2)CCCC[C@H]1C1CCCC1.
What is the InChIKey of 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid?
The InChIKey is QDIBSAURKQRAOT-UCGXPXSYSA-N. The full InChI is InChI=1S/C32H35FN4O4S/c33-26-14-16-36(31(26)41)28-13-12-21(18-34-28)23-9-3-4-11-24(23)27-19-42-32(35-27)37-15-6-5-10-22(20-7-1-2-8-20)25(30(37)40)17-29(38)39/h3-4,9,11-13,18-20,22,25-26H,1-2,5-8,10,14-17H2,(H,38,39)/t22-,25-,26+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid?
2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid has a molecular weight of 590.72 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-cyclopentyl-1-[4-[2-[6-[(3R)-3-fluoro-2-oxopyrrolidin-1-yl]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxoazocan-3-yl]acetic acid is sourced from PubChem (CID 66586559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).