1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C22H36N6O5S — CID 18497612

IUPAC1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H36N6O5S/c1-4-13(2)18(21(31)28-8-5-6-17(28)22(32)33)27-20(30)16(7-9-34-3)26-19(29)15(23)10-14-11-24-12-25-14/h11-13,15-18H,4-10,23H2,1-3H3,(H,24,25)(H,26,29)(H,27,30)(H,32,33)
InChIKeyQNAYMRRACPZQFP-UHFFFAOYSA-N
MW496.63 g/mol
LogP0.12
Rot. Bonds13

About 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18497612) has the molecular formula C22H36N6O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18497612
Molecular FormulaC22H36N6O5S
Molecular Weight496.63 g/mol
Exact Mass496.25
IUPAC Name1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H36N6O5S/c1-4-13(2)18(21(31)28-8-5-6-17(28)22(32)33)27-20(30)16(7-9-34-3)26-19(29)15(23)10-14-11-24-12-25-14/h11-13,15-18H,4-10,23H2,1-3H3,(H,24,25)(H,26,29)(H,27,30)(H,32,33)
InChIKeyQNAYMRRACPZQFP-UHFFFAOYSA-N
XLogP0.12
TPSA170.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18496817
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 19997296
1-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18495280
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18499999
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18480151
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22655464
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496318
(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175731218
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742096
1-[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18496278
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19997036
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19996836

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18497612) is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QNAYMRRACPZQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O5S/c1-4-13(2)18(21(31)28-8-5-6-17(28)22(32)33)27-20(30)16(7-9-34-3)26-19(29)15(23)10-14-11-24-12-25-14/h11-13,15-18H,4-10,23H2,1-3H3,(H,24,25)(H,26,29)(H,27,30)(H,32,33).
What are the key properties of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 0.12, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18497612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).