1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

C19H32N6O7S — CID 22654727

IUPAC1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H32N6O7S/c1-33-8-6-12(18(30)25-7-2-3-13(25)19(31)32)24-17(29)11(4-5-14(21)26)23-16(28)10(20)9-15(22)27/h10-13H,2-9,20H2,1H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,31,32)
InChIKeyXCZKZKLECZMDQL-UHFFFAOYSA-N
MW488.57 g/mol
LogP-2.75
Rot. Bonds14

About 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22654727) has the molecular formula C19H32N6O7S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22654727
Molecular FormulaC19H32N6O7S
Molecular Weight488.57 g/mol
Exact Mass488.21
IUPAC Name1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H32N6O7S/c1-33-8-6-12(18(30)25-7-2-3-13(25)19(31)32)24-17(29)11(4-5-14(21)26)23-16(28)10(20)9-15(22)27/h10-13H,2-9,20H2,1H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,31,32)
InChIKeyXCZKZKLECZMDQL-UHFFFAOYSA-N
XLogP-2.75
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22656880
1-[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18299194
1-[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18249033
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145456866
1-[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19997655
(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175816463
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18251604
1-[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 18481589
1-[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18311493
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (CID 22654727) is 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XCZKZKLECZMDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O7S/c1-33-8-6-12(18(30)25-7-2-3-13(25)19(31)32)24-17(29)11(4-5-14(21)26)23-16(28)10(20)9-15(22)27/h10-13H,2-9,20H2,1H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,31,32).
What are the key properties of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.57 g/mol, XLogP of -2.75, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22654727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).