1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride

C22H29ClN4O5S — CID 155890969

IUPAC1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)Nc1ccc2c(C)cc(=O)oc2c1.Cl
InChIInChI=1S/C22H28N4O5S.ClH/c1-13-10-20(28)31-18-11-14(5-6-15(13)18)25-22(30)17-4-3-8-26(17)19(27)12-24-21(29)16(23)7-9-32-2;/h5-6,10-11,16-17H,3-4,7-9,12,23H2,1-2H3,(H,24,29)(H,25,30);1H
InChIKeyJAIQDHIAOHCZLY-UHFFFAOYSA-N
MW497.02 g/mol
LogP1.65
Rot. Bonds8

About 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride

1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 155890969) has the molecular formula C22H29ClN4O5S and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID155890969
Molecular FormulaC22H29ClN4O5S
Molecular Weight497.02 g/mol
Exact Mass496.15
IUPAC Name1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)Nc1ccc2c(C)cc(=O)oc2c1.Cl
InChIInChI=1S/C22H28N4O5S.ClH/c1-13-10-20(28)31-18-11-14(5-6-15(13)18)25-22(30)17-4-3-8-26(17)19(27)12-24-21(29)16(23)7-9-32-2;/h5-6,10-11,16-17H,3-4,7-9,12,23H2,1-2H3,(H,24,29)(H,25,30);1H
InChIKeyJAIQDHIAOHCZLY-UHFFFAOYSA-N
XLogP1.65
TPSA134.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 129392646
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749
N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
benzyl (2S)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate;hydrochloride
CID 88765796
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 25108525
5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18313322
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18313326
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 155890969) is 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride is CSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)Nc1ccc2c(C)cc(=O)oc2c1.Cl.
What is the InChIKey of 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JAIQDHIAOHCZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S.ClH/c1-13-10-20(28)31-18-11-14(5-6-15(13)18)25-22(30)17-4-3-8-26(17)19(27)12-24-21(29)16(23)7-9-32-2;/h5-6,10-11,16-17H,3-4,7-9,12,23H2,1-2H3,(H,24,29)(H,25,30);1H.
What are the key properties of 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride?
1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 497.02 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155890969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).