2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C20H35N5O6S — CID 18501694

IUPAC2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C20H35N5O6S/c1-4-11(2)16(22)18(28)24-13(10-15(21)26)19(29)25-8-5-6-14(25)17(27)23-12(20(30)31)7-9-32-3/h11-14,16H,4-10,22H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)(H,30,31)
InChIKeyCNTOHCSXTXAXHL-UHFFFAOYSA-N
MW473.60 g/mol
LogP-0.97
Rot. Bonds13

About 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18501694) has the molecular formula C20H35N5O6S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18501694
Molecular FormulaC20H35N5O6S
Molecular Weight473.60 g/mol
Exact Mass473.23
IUPAC Name2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C20H35N5O6S/c1-4-11(2)16(22)18(28)24-13(10-15(21)26)19(29)25-8-5-6-14(25)17(27)23-12(20(30)31)7-9-32-3/h11-14,16H,4-10,22H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)(H,30,31)
InChIKeyCNTOHCSXTXAXHL-UHFFFAOYSA-N
XLogP-0.97
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18233666
(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 134824854
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18501692
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18297091
2-[[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18255575
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18297242
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18485828
4-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18500884
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18297031
6-amino-2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18311330
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-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 18501694) is 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CNTOHCSXTXAXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O6S/c1-4-11(2)16(22)18(28)24-13(10-15(21)26)19(29)25-8-5-6-14(25)17(27)23-12(20(30)31)7-9-32-3/h11-14,16H,4-10,22H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)(H,30,31).
What are the key properties of 2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 473.60 g/mol, XLogP of -0.97, 13 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-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18501694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).