2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C18H32N4O5S — CID 18313326

IUPAC2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H32N4O5S/c1-11(2)9-13(18(26)27)21-17(25)14-5-4-7-22(14)15(23)10-20-16(24)12(19)6-8-28-3/h11-14H,4-10,19H2,1-3H3,(H,20,24)(H,21,25)(H,26,27)
InChIKeyOSMZRFOASSOGCB-UHFFFAOYSA-N
MW416.54 g/mol
LogP-0.21
Rot. Bonds11

About 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 18313326) has the molecular formula C18H32N4O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID18313326
Molecular FormulaC18H32N4O5S
Molecular Weight416.54 g/mol
Exact Mass416.21
IUPAC Name2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C18H32N4O5S/c1-11(2)9-13(18(26)27)21-17(25)14-5-4-7-22(14)15(23)10-20-16(24)12(19)6-8-28-3/h11-14H,4-10,19H2,1-3H3,(H,20,24)(H,21,25)(H,26,27)
InChIKeyOSMZRFOASSOGCB-UHFFFAOYSA-N
XLogP-0.21
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic 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-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18313322
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 71589512
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18300186
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
4-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-[[2-[2-[[1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18425108
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19999348
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18308096
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18749382

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 18313326) is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is OSMZRFOASSOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O5S/c1-11(2)9-13(18(26)27)21-17(25)14-5-4-7-22(14)15(23)10-20-16(24)12(19)6-8-28-3/h11-14H,4-10,19H2,1-3H3,(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 416.54 g/mol, XLogP of -0.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18313326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).