methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate

C21H27N3O3S — CID 24951346

IUPACmethyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C
InChIInChI=1S/C21H27N3O3S/c1-21(2)23-12-16-14(13-7-5-6-8-15(13)22-16)11-18(23)19(25)24(21)17(9-10-28-4)20(26)27-3/h5-8,17-18,22H,9-12H2,1-4H3/t17-,18-/m0/s1
InChIKeyPRQICHVJTKVUBX-ROUUACIJSA-N
MW401.53 g/mol
LogP2.77
Rot. Bonds5

About methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate

methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate (PubChem CID 24951346) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate
PubChem CID24951346
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namemethyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C
InChIInChI=1S/C21H27N3O3S/c1-21(2)23-12-16-14(13-7-5-6-8-15(13)22-16)11-18(23)19(25)24(21)17(9-10-28-4)20(26)27-3/h5-8,17-18,22H,9-12H2,1-4H3/t17-,18-/m0/s1
InChIKeyPRQICHVJTKVUBX-ROUUACIJSA-N
XLogP2.77
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-3-(1H-indol-3-yl)propanoate
CID 24951343
(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid
CID 25050308
methyl (2S)-4-methylsulfanyl-2-[(10R,15S)-14-oxo-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]butanoate
CID 102034900
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
(8S)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7003509
(8S)-6-[(2S)-2-hydroxy-2-phenylethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7000996
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(15S)-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 907035
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
CID 3560052
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate (CID 24951346) is methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C.
What is the InChIKey of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate?
The InChIKey is PRQICHVJTKVUBX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21(2)23-12-16-14(13-7-5-6-8-15(13)22-16)11-18(23)19(25)24(21)17(9-10-28-4)20(26)27-3/h5-8,17-18,22H,9-12H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate has a molecular weight of 401.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 24951346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).