(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

C31H30N2O3S — CID 27817951

About (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

(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 (PubChem CID 27817951) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 27817951
• Molecular Formula: C31H30N2O3S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.20
• IUPAC Name: (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
• SMILES: CSCC[C@@H](C(=O)Nc1ccc(C)cc1C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C31H30N2O3S/c1-17-12-13-23(18(2)16-17)32-29(34)24(14-15-37-3)33-30(35)27-25-19-8-4-5-9-20(19)26(28(27)31(33)36)22-11-7-6-10-21(22)25/h4-13,16,24-28H,14-15H2,1-3H3,(H,32,34)/t24-,25?,26?,27-,28+/m0/s1
• InChIKey: XWNMRPWXQJBEHT-NGTCRZMDSA-N
• XLogP: 5.26
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSCC[C@@H](C(=O)Nc1ccc(C)cc1C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of (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?

The InChIKey is XWNMRPWXQJBEHT-NGTCRZMDSA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-17-12-13-23(18(2)16-17)32-29(34)24(14-15-37-3)33-30(35)27-25-19-8-4-5-9-20(19)26(28(27)31(33)36)22-11-7-6-10-21(22)25/h4-13,16,24-28H,14-15H2,1-3H3,(H,32,34)/t24-,25?,26?,27-,28+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 510.66 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 27817951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).