propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H26N6O4S — CID 168974279

IUPACpropan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)C[C@H](CC#N)NC(=O)c2cccc(-c3cnn(C)c3)c2)sc1C(=O)OC(C)C
InChIInChI=1S/C24H26N6O4S/c1-14(2)34-23(33)21-15(3)27-24(35-21)29-20(31)11-19(8-9-25)28-22(32)17-7-5-6-16(10-17)18-12-26-30(4)13-18/h5-7,10,12-14,19H,8,11H2,1-4H3,(H,28,32)(H,27,29,31)/t19-/m0/s1
InChIKeyZQYHNLPFDQYZQZ-IBGZPJMESA-N
MW494.58 g/mol
LogP3.46
Rot. Bonds9

About propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168974279) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID168974279
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Namepropan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)C[C@H](CC#N)NC(=O)c2cccc(-c3cnn(C)c3)c2)sc1C(=O)OC(C)C
InChIInChI=1S/C24H26N6O4S/c1-14(2)34-23(33)21-15(3)27-24(35-21)29-20(31)11-19(8-9-25)28-22(32)17-7-5-6-16(10-17)18-12-26-30(4)13-18/h5-7,10,12-14,19H,8,11H2,1-4H3,(H,28,32)(H,27,29,31)/t19-/m0/s1
InChIKeyZQYHNLPFDQYZQZ-IBGZPJMESA-N
XLogP3.46
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 168974279) is propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)C[C@H](CC#N)NC(=O)c2cccc(-c3cnn(C)c3)c2)sc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZQYHNLPFDQYZQZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-14(2)34-23(33)21-15(3)27-24(35-21)29-20(31)11-19(8-9-25)28-22(32)17-7-5-6-16(10-17)18-12-26-30(4)13-18/h5-7,10,12-14,19H,8,11H2,1-4H3,(H,28,32)(H,27,29,31)/t19-/m0/s1.
What are the key properties of propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 494.58 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(1-methylpyrazol-4-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).