(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C23H26N2O4S — CID 10502547

IUPAC(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1
InChIInChI=1S/C23H26N2O4S/c1-15-6-5-9-17(12-15)18-10-11-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-7-3-2-4-8-16/h2-9,12,18-20,30H,10-11,13-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1
InChIKeyMUUFSQHEJSEUOA-AABGKKOBSA-N
MW426.54 g/mol
LogP2.77
Rot. Bonds7

About (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 10502547) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID10502547
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1
InChIInChI=1S/C23H26N2O4S/c1-15-6-5-9-17(12-15)18-10-11-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-7-3-2-4-8-16/h2-9,12,18-20,30H,10-11,13-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1
InChIKeyMUUFSQHEJSEUOA-AABGKKOBSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(4-methylphenyl)-1-[2-[(3-phenyl-2-sulfanylpropanoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 15837678
(2S)-1-[2-[[3-(4-aminophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 15837657
5-(4-hydroxyphenyl)-1-[2-[[(2S)-3-(4-hydroxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10813185
5-(2-hydroxyphenyl)-1-[2-[[3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18928046
(2S,5R)-5-(2-methoxyphenyl)-1-[2-[[(2S)-3-(4-methoxyphenyl)-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10743060
1-[2-[[3-(4-chlorophenyl)-2-sulfanylpropanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylic acid
CID 74994073
1-[2-[[2-acetylsulfanyl-3-(4-aminophenyl)propanoyl]amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 18928029
(2S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
CID 172529977
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 10502547) is (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is Cc1cccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1.
What is the InChIKey of (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MUUFSQHEJSEUOA-AABGKKOBSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-15-6-5-9-17(12-15)18-10-11-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-7-3-2-4-8-16/h2-9,12,18-20,30H,10-11,13-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(3-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10502547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).