2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C17H29N5O6S — CID 18233666

IUPAC2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H29N5O6S/c1-9(18)14(24)21-11(8-13(19)23)16(26)22-6-3-4-12(22)15(25)20-10(17(27)28)5-7-29-2/h9-12H,3-8,18H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
InChIKeyDYPYRXGKTAFLJT-UHFFFAOYSA-N
MW431.52 g/mol
LogP-1.99
Rot. Bonds11

About 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18233666) has the molecular formula C17H29N5O6S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18233666
Molecular FormulaC17H29N5O6S
Molecular Weight431.52 g/mol
Exact Mass431.18
IUPAC Name2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H29N5O6S/c1-9(18)14(24)21-11(8-13(19)23)16(26)22-6-3-4-12(22)15(25)20-10(17(27)28)5-7-29-2/h9-12H,3-8,18H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
InChIKeyDYPYRXGKTAFLJT-UHFFFAOYSA-N
XLogP-1.99
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18501694
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
2-[[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18255575
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18485828
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18233669
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
6-amino-2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18311330
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 175859340
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18312929
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 18233666) is 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DYPYRXGKTAFLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6S/c1-9(18)14(24)21-11(8-13(19)23)16(26)22-6-3-4-12(22)15(25)20-10(17(27)28)5-7-29-2/h9-12H,3-8,18H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28).
What are the key properties of 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 431.52 g/mol, XLogP of -1.99, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18233666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).