(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H28N2O4S — CID 11881322

IUPAC(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCSCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C27H28N2O4S/c1-34-15-10-20(25(30)28-11-13-33-14-12-28)29-26(31)23-21-16-6-2-3-7-17(16)22(24(23)27(29)32)19-9-5-4-8-18(19)21/h2-9,20-24H,10-15H2,1H3/t20-,21?,22?,23+,24+/m1/s1
InChIKeyYBBVPROTJAXFJH-LMDMDPCDSA-N
MW476.60 g/mol
LogP2.86
Rot. Bonds5

About (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 11881322) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID11881322
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCSCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C27H28N2O4S/c1-34-15-10-20(25(30)28-11-13-33-14-12-28)29-26(31)23-21-16-6-2-3-7-17(16)22(24(23)27(29)32)19-9-5-4-8-18(19)21/h2-9,20-24H,10-15H2,1H3/t20-,21?,22?,23+,24+/m1/s1
InChIKeyYBBVPROTJAXFJH-LMDMDPCDSA-N
XLogP2.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 27761795
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 40966756
(2R)-N-(3,4-dichlorophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylsulfanylbutanamide
CID 98055908
(2S)-N-(2,4-dimethylphenyl)-2-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylsulfanylbutanamide
CID 27817951
(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25254754
(1R,2S,6S,7S)-4-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6549350
(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99796157
2-[(2R)-1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]isoindole-1,3-dione
CID 40632030
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 6566714
(2R)-2-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoic acid
CID 124867686
2-[4-methylsulfanyl-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108729492

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 11881322) is (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CSCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is YBBVPROTJAXFJH-LMDMDPCDSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-34-15-10-20(25(30)28-11-13-33-14-12-28)29-26(31)23-21-16-6-2-3-7-17(16)22(24(23)27(29)32)19-9-5-4-8-18(19)21/h2-9,20-24H,10-15H2,1H3/t20-,21?,22?,23+,24+/m1/s1.
What are the key properties of (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 476.60 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 11881322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).