(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide

C49H52N6O5S4 — CID 159348168

IUPAC(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide
SMILESC.CSCC[C@H](N)C(=O)Cc1nc(-c2ccccc2)cs1.CSCC[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)Cc1nc(-c2ccccc2)cs1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H23N3O2S2.C15H18N2OS2.C9H7NO2.CH4/c1-30-12-10-20(27-24(29)18-7-8-19-17(13-18)9-11-25-19)22(28)14-23-26-21(15-31-23)16-5-3-2-4-6-16;1-19-8-7-12(16)14(18)9-15-17-13(10-20-15)11-5-3-2-4-6-11;11-9(12)7-1-2-8-6(5-7)3-4-10-8;/h2-9,11,13,15,20,25H,10,12,14H2,1H3,(H,27,29);2-6,10,12H,7-9,16H2,1H3;1-5,10H,(H,11,12);1H4/t20-;12-;;/m00../s1
InChIKeyLGZISGFMQWXRAB-CFHQIGKPSA-N
MW933.26 g/mol
LogP10.46
Rot. Bonds17

About (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide

(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide (PubChem CID 159348168) has the molecular formula C49H52N6O5S4 and a molecular weight of 933.26 g/mol. Its IUPAC name is (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide
PubChem CID159348168
Molecular FormulaC49H52N6O5S4
Molecular Weight933.26 g/mol
Exact Mass932.29
IUPAC Name(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide
SMILESC.CSCC[C@H](N)C(=O)Cc1nc(-c2ccccc2)cs1.CSCC[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)Cc1nc(-c2ccccc2)cs1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H23N3O2S2.C15H18N2OS2.C9H7NO2.CH4/c1-30-12-10-20(27-24(29)18-7-8-19-17(13-18)9-11-25-19)22(28)14-23-26-21(15-31-23)16-5-3-2-4-6-16;1-19-8-7-12(16)14(18)9-15-17-13(10-20-15)11-5-3-2-4-6-11;11-9(12)7-1-2-8-6(5-7)3-4-10-8;/h2-9,11,13,15,20,25H,10,12,14H2,1H3,(H,27,29);2-6,10,12H,7-9,16H2,1H3;1-5,10H,(H,11,12);1H4/t20-;12-;;/m00../s1
InChIKeyLGZISGFMQWXRAB-CFHQIGKPSA-N
XLogP10.46
TPSA183.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 510.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide with MolForge

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Related Compounds

4-[5-[3-[[4-(3-ethyl-1H-indol-2-yl)thiophen-2-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 90704477
2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 123585820
5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)-2-oxobutyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 147435568
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;methane;1,1,1-trifluoro-2-iodoethane
CID 158405770
5-(6-fluoro-1H-indol-4-yl)-3-[6-methyl-1-[4-oxo-5-(1,3-thiazol-4-yl)pentyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 158875115
5-[1-(azetidin-3-yl)azetidin-3-yl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one;5-[1-[1-[1-(4-methylphenyl)indole-5-carbonyl]azetidin-3-yl]azetidin-3-yl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 160404446
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;1-(2,2-difluoroethyl)indole-5-carboxylic acid;1-[1-(2,2-difluoroethyl)indol-5-yl]ethanone;[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;1-(1H-indol-5-yl)ethanone;1,1,1-trifluoro-2-iodoethane
CID 161238738
2-[[2-[[3-(1H-indol-3-yl)-2-[[2-[2-(1H-indol-3-yl)-1-(pyrrolidine-2-carbonylamino)ethyl]-5-phenyl-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 44212397
3-[2-[[4-Methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]ethyl]-1-phenylindole-5-carboxylic acid
CID 25259874
3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172064
3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231878
3-[(1-carboxy-4-fluoro-3-oxobutan-2-yl)carbamoyl]benzoic acid;5-fluoro-3-(1H-indole-2-carbonylamino)-4-oxopentanoic acid;5-fluoro-3-[(4-methylbenzoyl)amino]-4-oxopentanoic acid;5-fluoro-4-oxo-3-(1,3-thiazole-2-carbonylamino)pentanoic acid
CID 90834205

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide?
The IUPAC name of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide (CID 159348168) is (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide?
The canonical SMILES for (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide is C.CSCC[C@H](N)C(=O)Cc1nc(-c2ccccc2)cs1.CSCC[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)Cc1nc(-c2ccccc2)cs1.O=C(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide?
The InChIKey is LGZISGFMQWXRAB-CFHQIGKPSA-N. The full InChI is InChI=1S/C24H23N3O2S2.C15H18N2OS2.C9H7NO2.CH4/c1-30-12-10-20(27-24(29)18-7-8-19-17(13-18)9-11-25-19)22(28)14-23-26-21(15-31-23)16-5-3-2-4-6-16;1-19-8-7-12(16)14(18)9-15-17-13(10-20-15)11-5-3-2-4-6-11;11-9(12)7-1-2-8-6(5-7)3-4-10-8;/h2-9,11,13,15,20,25H,10,12,14H2,1H3,(H,27,29);2-6,10,12H,7-9,16H2,1H3;1-5,10H,(H,11,12);1H4/t20-;12-;;/m00../s1.
What are the key properties of (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide?
(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide has a molecular weight of 933.26 g/mol, XLogP of 10.46, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 159348168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).