2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C21H36N4O7S — CID 18297242

IUPAC2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N4O7S/c1-4-12(2)17(22)20(30)25-10-5-6-15(25)19(29)23-13(9-11-33-3)18(28)24-14(21(31)32)7-8-16(26)27/h12-15,17H,4-11,22H2,1-3H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyFCDIQGDCAIRPKQ-UHFFFAOYSA-N
MW488.61 g/mol
LogP0.02
Rot. Bonds14

About 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18297242) has the molecular formula C21H36N4O7S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID18297242
Molecular FormulaC21H36N4O7S
Molecular Weight488.61 g/mol
Exact Mass488.23
IUPAC Name2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N4O7S/c1-4-12(2)17(22)20(30)25-10-5-6-15(25)19(29)23-13(9-11-33-3)18(28)24-14(21(31)32)7-8-16(26)27/h12-15,17H,4-11,22H2,1-3H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyFCDIQGDCAIRPKQ-UHFFFAOYSA-N
XLogP0.02
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18297091
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18221870
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18297031
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18297098
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
4-amino-5-[[1-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266317
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18297062
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18501694
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
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22657906

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18297242) is 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is FCDIQGDCAIRPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O7S/c1-4-12(2)17(22)20(30)25-10-5-6-15(25)19(29)23-13(9-11-33-3)18(28)24-14(21(31)32)7-8-16(26)27/h12-15,17H,4-11,22H2,1-3H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 488.61 g/mol, XLogP of 0.02, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18297242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).