3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C32H32ClFN4O5S — CID 58984941

IUPAC3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
InChIInChI=1S/C32H32ClFN4O5S/c1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-25(34)18(11-24(26)33)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41/h2-3,7-8,11,14-15,17,19-20,28H,4-6,9-10,12-13,16H2,1H3,(H,36,42)(H,40,41)/t20-,28-/m0/s1
InChIKeyWLTXENCFKHFYQD-MMTVBGGISA-N
MW639.15 g/mol
LogP6.15
Rot. Bonds10

About 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 58984941) has the molecular formula C32H32ClFN4O5S and a molecular weight of 639.15 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID58984941
Molecular FormulaC32H32ClFN4O5S
Molecular Weight639.15 g/mol
Exact Mass638.18
IUPAC Name3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
InChIInChI=1S/C32H32ClFN4O5S/c1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-25(34)18(11-24(26)33)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41/h2-3,7-8,11,14-15,17,19-20,28H,4-6,9-10,12-13,16H2,1H3,(H,36,42)(H,40,41)/t20-,28-/m0/s1
InChIKeyWLTXENCFKHFYQD-MMTVBGGISA-N
XLogP6.15
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Related Compounds

3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11678893
3-[2-[(2S,4R)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11650233
3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(E)-4-(1-methylindol-3-yl)-4-oxobut-1-enyl]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 89377740
3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-pyridin-3-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11534849
3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11642969
methyl 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58984832
3-[3-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 58984830
3-[4-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 11678704
3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11549076
3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11592601
3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11635907
methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 89327245

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 58984941) is 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is WLTXENCFKHFYQD-MMTVBGGISA-N. The full InChI is InChI=1S/C32H32ClFN4O5S/c1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-25(34)18(11-24(26)33)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41/h2-3,7-8,11,14-15,17,19-20,28H,4-6,9-10,12-13,16H2,1H3,(H,36,42)(H,40,41)/t20-,28-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 639.15 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 58984941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).