2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C19H31N5O8S — CID 22657906

IUPAC2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O8S/c1-33-8-6-11(16(28)23-12(19(31)32)4-5-15(26)27)22-17(29)13-3-2-7-24(13)18(30)10(20)9-14(21)25/h10-13H,2-9,20H2,1H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyREQREWDTRUBMHJ-UHFFFAOYSA-N
MW489.55 g/mol
LogP-2.15
Rot. Bonds14

About 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 22657906) has the molecular formula C19H31N5O8S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID22657906
Molecular FormulaC19H31N5O8S
Molecular Weight489.55 g/mol
Exact Mass489.19
IUPAC Name2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O8S/c1-33-8-6-11(16(28)23-12(19(31)32)4-5-15(26)27)22-17(29)13-3-2-7-24(13)18(30)10(20)9-14(21)25/h10-13H,2-9,20H2,1H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32)
InChIKeyREQREWDTRUBMHJ-UHFFFAOYSA-N
XLogP-2.15
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
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
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19999184
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
5-amino-2-[[5-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19999244
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22697669
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18300179
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18308088

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 22657906) is 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is REQREWDTRUBMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O8S/c1-33-8-6-11(16(28)23-12(19(31)32)4-5-15(26)27)22-17(29)13-3-2-7-24(13)18(30)10(20)9-14(21)25/h10-13H,2-9,20H2,1H3,(H2,21,25)(H,22,29)(H,23,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 489.55 g/mol, XLogP of -2.15, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22657906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).