(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C23H29N3O3 — CID 10222332

IUPAC(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O3/c1-29-20-11-9-18(10-12-20)16-25-23(28)21-8-5-13-26(21)22(27)15-19(24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21H,5,8,13-16,24H2,1H3,(H,25,28)/t19-,21+/m1/s1
InChIKeyCJQYHMJKLADLRJ-CTNGQTDRSA-N
MW395.50 g/mol
LogP2.26
Rot. Bonds8

About (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10222332) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10222332
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O3/c1-29-20-11-9-18(10-12-20)16-25-23(28)21-8-5-13-26(21)22(27)15-19(24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21H,5,8,13-16,24H2,1H3,(H,25,28)/t19-,21+/m1/s1
InChIKeyCJQYHMJKLADLRJ-CTNGQTDRSA-N
XLogP2.26
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814318
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 10178068
(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 10222332) is (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CJQYHMJKLADLRJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-20-11-9-18(10-12-20)16-25-23(28)21-8-5-13-26(21)22(27)15-19(24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21H,5,8,13-16,24H2,1H3,(H,25,28)/t19-,21+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10222332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).