(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

C30H28N2O4S — CID 27761795

IUPAC(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
SMILESCOc1ccccc1NC(=O)[C@@H](CCSC)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C30H28N2O4S/c1-36-23-14-8-7-13-21(23)31-28(33)22(15-16-37-2)32-29(34)26-24-17-9-3-4-10-18(17)25(27(26)30(32)35)20-12-6-5-11-19(20)24/h3-14,22,24-27H,15-16H2,1-2H3,(H,31,33)/t22-,24?,25?,26-,27+/m1/s1
InChIKeyQDBRCJQGWLXIDH-PXGXXNHBSA-N
MW512.63 g/mol
LogP4.65
Rot. Bonds7

About (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

(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 (PubChem CID 27761795) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27761795
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name(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
SMILESCOc1ccccc1NC(=O)[C@@H](CCSC)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C30H28N2O4S/c1-36-23-14-8-7-13-21(23)31-28(33)22(15-16-37-2)32-29(34)26-24-17-9-3-4-10-18(17)25(27(26)30(32)35)20-12-6-5-11-19(20)24/h3-14,22,24-27H,15-16H2,1-2H3,(H,31,33)/t22-,24?,25?,26-,27+/m1/s1
InChIKeyQDBRCJQGWLXIDH-PXGXXNHBSA-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,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 with MolForge

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Related Compounds

(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
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(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
(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)-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
(2S)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98277766
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98330585
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
(2R)-N-(2,5-dimethylphenyl)-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]hexanamide
CID 40966821
(2S)-2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)propanamide
CID 124713565
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1NC(=O)[C@@H](CCSC)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is QDBRCJQGWLXIDH-PXGXXNHBSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-36-23-14-8-7-13-21(23)31-28(33)22(15-16-37-2)32-29(34)26-24-17-9-3-4-10-18(17)25(27(26)30(32)35)20-12-6-5-11-19(20)24/h3-14,22,24-27H,15-16H2,1-2H3,(H,31,33)/t22-,24?,25?,26-,27+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 27761795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).