(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

C30H28N2O4S — CID 40966756

IUPAC(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
SMILESCOc1ccc(NC(=O)[C@@H](CCSC)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C30H28N2O4S/c1-36-18-13-11-17(12-14-18)31-28(33)23(15-16-37-2)32-29(34)26-24-19-7-3-4-8-20(19)25(27(26)30(32)35)22-10-6-5-9-21(22)24/h3-14,23-27H,15-16H2,1-2H3,(H,31,33)/t23-,24?,25?,26+,27+/m1/s1
InChIKeyYXCQPGUOSZPZLJ-YKFYJDGLSA-N
MW512.63 g/mol
LogP4.65
Rot. Bonds7

About (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

(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 (PubChem CID 40966756) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40966756
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name(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
SMILESCOc1ccc(NC(=O)[C@@H](CCSC)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1
InChIInChI=1S/C30H28N2O4S/c1-36-18-13-11-17(12-14-18)31-28(33)23(15-16-37-2)32-29(34)26-24-19-7-3-4-8-20(19)25(27(26)30(32)35)22-10-6-5-9-21(22)24/h3-14,23-27H,15-16H2,1-2H3,(H,31,33)/t23-,24?,25?,26+,27+/m1/s1
InChIKeyYXCQPGUOSZPZLJ-YKFYJDGLSA-N
XLogP4.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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]-N-(4-methoxyphenyl)hexanamide
CID 6566710
(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)-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
2-[(15R,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-(4-methoxyphenyl)acetamide
CID 1472554
(2S)-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]-4-methyl-N-phenylpentanamide
CID 27819566
2-(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-iodophenyl)-4-methylpentanamide
CID 3826712
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylsulfanylbutanamide
CID 50740240
(2R)-2-[(15R,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-(4-nitrophenyl)hexanamide
CID 92848505
(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
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)[C@@H](CCSC)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is YXCQPGUOSZPZLJ-YKFYJDGLSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-36-18-13-11-17(12-14-18)31-28(33)23(15-16-37-2)32-29(34)26-24-19-7-3-4-8-20(19)25(27(26)30(32)35)22-10-6-5-9-21(22)24/h3-14,23-27H,15-16H2,1-2H3,(H,31,33)/t23-,24?,25?,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.63 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40966756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).