3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid

C43H35FN4O5S — CID 73352478

IUPAC3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(C(=O)O)cc2F)c(-c2ccccc2)s1
InChIInChI=1S/C43H35FN4O5S/c44-34-24-30(43(51)52)17-21-36(34)47-41(50)39-40(29-11-5-2-6-12-29)54-42(48-39)37(46-38(49)22-18-31-25-45-35-14-8-7-13-33(31)35)23-27-15-19-32(20-16-27)53-26-28-9-3-1-4-10-28/h1-17,19-21,24-25,37,45H,18,22-23,26H2,(H,46,49)(H,47,50)(H,51,52)/t37-/m0/s1
InChIKeyCVEZSZMYAOIEHQ-QNGWXLTQSA-N
MW738.84 g/mol
LogP8.99
Rot. Bonds14

About 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid

3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 73352478) has the molecular formula C43H35FN4O5S and a molecular weight of 738.84 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID73352478
Molecular FormulaC43H35FN4O5S
Molecular Weight738.84 g/mol
Exact Mass738.23
IUPAC Name3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(C(=O)O)cc2F)c(-c2ccccc2)s1
InChIInChI=1S/C43H35FN4O5S/c44-34-24-30(43(51)52)17-21-36(34)47-41(50)39-40(29-11-5-2-6-12-29)54-42(48-39)37(46-38(49)22-18-31-25-45-35-14-8-7-13-33(31)35)23-27-15-19-32(20-16-27)53-26-28-9-3-1-4-10-28/h1-17,19-21,24-25,37,45H,18,22-23,26H2,(H,46,49)(H,47,50)(H,51,52)/t37-/m0/s1
InChIKeyCVEZSZMYAOIEHQ-QNGWXLTQSA-N
XLogP8.99
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 58.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid 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 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 73352478) is 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid is O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(C(=O)O)cc2F)c(-c2ccccc2)s1.
What is the InChIKey of 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is CVEZSZMYAOIEHQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H35FN4O5S/c44-34-24-30(43(51)52)17-21-36(34)47-41(50)39-40(29-11-5-2-6-12-29)54-42(48-39)37(46-38(49)22-18-31-25-45-35-14-8-7-13-33(31)35)23-27-15-19-32(20-16-27)53-26-28-9-3-1-4-10-28/h1-17,19-21,24-25,37,45H,18,22-23,26H2,(H,46,49)(H,47,50)(H,51,52)/t37-/m0/s1.
What are the key properties of 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid?
3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 738.84 g/mol, XLogP of 8.99, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[(1S)-1-[3-(1H-indol-3-yl)propanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 73352478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).