2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid

C23H22N6O3S — CID 73346305

IUPAC2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIInChI=1S/C23H22N6O3S/c30-22(31)14-29-21(11-19(28-29)17-6-8-24-9-7-17)27-23(32)20(10-16-4-2-1-3-5-16)26-13-18-12-25-15-33-18/h1-9,11-12,15,20,26H,10,13-14H2,(H,27,32)(H,30,31)/t20-/m0/s1
InChIKeyJEVGMOQOJSHBAO-FQEVSTJZSA-N
MW462.54 g/mol
LogP2.83
Rot. Bonds10

About 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid

2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid (PubChem CID 73346305) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid
PubChem CID73346305
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIInChI=1S/C23H22N6O3S/c30-22(31)14-29-21(11-19(28-29)17-6-8-24-9-7-17)27-23(32)20(10-16-4-2-1-3-5-16)26-13-18-12-25-15-33-18/h1-9,11-12,15,20,26H,10,13-14H2,(H,27,32)(H,30,31)/t20-/m0/s1
InChIKeyJEVGMOQOJSHBAO-FQEVSTJZSA-N
XLogP2.83
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid (CID 73346305) is 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1.
What is the InChIKey of 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
The InChIKey is JEVGMOQOJSHBAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-22(31)14-29-21(11-19(28-29)17-6-8-24-9-7-17)27-23(32)20(10-16-4-2-1-3-5-16)26-13-18-12-25-15-33-18/h1-9,11-12,15,20,26H,10,13-14H2,(H,27,32)(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid?
2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid has a molecular weight of 462.54 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 73346305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).