2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C20H35N5O6S2 — CID 18312929

IUPAC2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C20H35N5O6S2/c1-32-10-7-12(21)17(27)23-13(5-6-16(22)26)19(29)25-9-3-4-15(25)18(28)24-14(20(30)31)8-11-33-2/h12-15H,3-11,21H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)(H,30,31)
InChIKeyICOOZHOURBVAME-UHFFFAOYSA-N
MW505.66 g/mol
LogP-0.87
Rot. Bonds15

About 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18312929) has the molecular formula C20H35N5O6S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18312929
Molecular FormulaC20H35N5O6S2
Molecular Weight505.66 g/mol
Exact Mass505.20
IUPAC Name2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C20H35N5O6S2/c1-32-10-7-12(21)17(27)23-13(5-6-16(22)26)19(29)25-9-3-4-15(25)18(28)24-14(20(30)31)8-11-33-2/h12-15H,3-11,21H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)(H,30,31)
InChIKeyICOOZHOURBVAME-UHFFFAOYSA-N
XLogP-0.87
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22697669
5-amino-2-[[5-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19999244
5-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18245565
3-amino-4-[2-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252221
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19999184
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19999813
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18484246
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482609
2-[[5-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18750818
2-[[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18255575

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 18312929) is 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(N)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ICOOZHOURBVAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O6S2/c1-32-10-7-12(21)17(27)23-13(5-6-16(22)26)19(29)25-9-3-4-15(25)18(28)24-14(20(30)31)8-11-33-2/h12-15H,3-11,21H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)(H,30,31).
What are the key properties of 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 505.66 g/mol, XLogP of -0.87, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18312929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).