(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide

C25H32N4O4 — CID 110076483

IUPAC(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CN1[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C25H32N4O4/c1-16-11-12-22(33-5)19(13-16)27-23(31)15-29-21(25(32)28(3)4)14-20(26-17(2)30)24(29)18-9-7-6-8-10-18/h6-13,20-21,24H,14-15H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-,24-/m0/s1
InChIKeyWRMWTGXZVZNVIM-HFMPRLQTSA-N
MW452.56 g/mol
LogP2.35
Rot. Bonds7

About (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide

(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide (PubChem CID 110076483) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
PubChem CID110076483
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CN1[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C25H32N4O4/c1-16-11-12-22(33-5)19(13-16)27-23(31)15-29-21(25(32)28(3)4)14-20(26-17(2)30)24(29)18-9-7-6-8-10-18/h6-13,20-21,24H,14-15H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-,24-/m0/s1
InChIKeyWRMWTGXZVZNVIM-HFMPRLQTSA-N
XLogP2.35
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
2-[(1S,3aR,7aR)-3a-acetamido-2-methyl-1-phenyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 129457530
2-[acetyl(benzyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 113161291
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910879
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
cis-(1S,2R)-N-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 868729
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 9215526
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
benzyl N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 124622715
1-N-benzyl-2-N-(2-methoxy-5-methylphenyl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109135826
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 110754936

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide (CID 110076483) is (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide is COc1ccc(C)cc1NC(=O)CN1[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is WRMWTGXZVZNVIM-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16-11-12-22(33-5)19(13-16)27-23(31)15-29-21(25(32)28(3)4)14-20(26-17(2)30)24(29)18-9-7-6-8-10-18/h6-13,20-21,24H,14-15H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-,24-/m0/s1.
What are the key properties of (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide?
(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 110076483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).