(2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide

C23H31N5O3S — CID 110152663

IUPAC(2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
SMILESCCc1nc(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)sc1C
InChIInChI=1S/C23H31N5O3S/c1-6-17-14(2)32-23(25-17)26-20(30)13-28-19(22(31)27(4)5)12-18(24-15(3)29)21(28)16-10-8-7-9-11-16/h7-11,18-19,21H,6,12-13H2,1-5H3,(H,24,29)(H,25,26,30)/t18-,19-,21-/m0/s1
InChIKeyXPBNJWFGPJXABG-ZJOUEHCJSA-N
MW457.60 g/mol
LogP2.36
Rot. Bonds7

About (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide

(2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide (PubChem CID 110152663) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
PubChem CID110152663
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name(2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
SMILESCCc1nc(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)sc1C
InChIInChI=1S/C23H31N5O3S/c1-6-17-14(2)32-23(25-17)26-20(30)13-28-19(22(31)27(4)5)12-18(24-15(3)29)21(28)16-10-8-7-9-11-16/h7-11,18-19,21H,6,12-13H2,1-5H3,(H,24,29)(H,25,26,30)/t18-,19-,21-/m0/s1
InChIKeyXPBNJWFGPJXABG-ZJOUEHCJSA-N
XLogP2.36
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide (CID 110152663) is (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide is CCc1nc(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)sc1C.
What is the InChIKey of (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is XPBNJWFGPJXABG-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-6-17-14(2)32-23(25-17)26-20(30)13-28-19(22(31)27(4)5)12-18(24-15(3)29)21(28)16-10-8-7-9-11-16/h7-11,18-19,21H,6,12-13H2,1-5H3,(H,24,29)(H,25,26,30)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
(2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-acetamido-1-[2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110152663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).