(2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C22H35N5O4S — CID 22872456

IUPAC(2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H]1CCN(C(=O)Cc2cnc[nH]2)[C@@H]1CN1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C22H35N5O4S/c1-3-15-6-9-27(20(28)11-16-12-23-14-24-16)19(15)13-26-8-4-5-18(26)21(29)25-17(22(30)31)7-10-32-2/h12,14-15,17-19H,3-11,13H2,1-2H3,(H,23,24)(H,25,29)(H,30,31)/t15-,17-,18-,19+/m0/s1
InChIKeyDYFKDTKESTYKPG-DSLXNQLJSA-N
MW465.62 g/mol
LogP1.37
Rot. Bonds11

About (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22872456) has the molecular formula C22H35N5O4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22872456
Molecular FormulaC22H35N5O4S
Molecular Weight465.62 g/mol
Exact Mass465.24
IUPAC Name(2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCC[C@H]1CCN(C(=O)Cc2cnc[nH]2)[C@@H]1CN1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C22H35N5O4S/c1-3-15-6-9-27(20(28)11-16-12-23-14-24-16)19(15)13-26-8-4-5-18(26)21(29)25-17(22(30)31)7-10-32-2/h12,14-15,17-19H,3-11,13H2,1-2H3,(H,23,24)(H,25,29)(H,30,31)/t15-,17-,18-,19+/m0/s1
InChIKeyDYFKDTKESTYKPG-DSLXNQLJSA-N
XLogP1.37
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18489747
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18742873
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 67653374
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19999288
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18308094
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 110837384
2-[[1-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 162901619
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18497714
2-[[2-[[1-(3-acetylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 23348473
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 22872456) is (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CC[C@H]1CCN(C(=O)Cc2cnc[nH]2)[C@@H]1CN1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DYFKDTKESTYKPG-DSLXNQLJSA-N. The full InChI is InChI=1S/C22H35N5O4S/c1-3-15-6-9-27(20(28)11-16-12-23-14-24-16)19(15)13-26-8-4-5-18(26)21(29)25-17(22(30)31)7-10-32-2/h12,14-15,17-19H,3-11,13H2,1-2H3,(H,23,24)(H,25,29)(H,30,31)/t15-,17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 465.62 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[[(2S,3S)-3-ethyl-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22872456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).