(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

C29H24Cl2N2O3S — CID 98055908

About (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

(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 (PubChem CID 98055908) has the molecular formula C29H24Cl2N2O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98055908
• Molecular Formula: C29H24Cl2N2O3S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.09
• IUPAC Name: (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
• SMILES: CSCC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C29H24Cl2N2O3S/c1-37-13-12-22(27(34)32-15-10-11-20(30)21(31)14-15)33-28(35)25-23-16-6-2-3-7-17(16)24(26(25)29(33)36)19-9-5-4-8-18(19)23/h2-11,14,22-26H,12-13H2,1H3,(H,32,34)/t22-,23?,24?,25+,26+/m1/s1
• InChIKey: VRGXHEMHSIXFJL-IOBSORRCSA-N
• XLogP: 5.95
• 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	551.50
LogP ≤ 5	5.95
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSCC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of (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?

The InChIKey is VRGXHEMHSIXFJL-IOBSORRCSA-N. The full InChI is InChI=1S/C29H24Cl2N2O3S/c1-37-13-12-22(27(34)32-15-10-11-20(30)21(31)14-15)33-28(35)25-23-16-6-2-3-7-17(16)24(26(25)29(33)36)19-9-5-4-8-18(19)23/h2-11,14,22-26H,12-13H2,1H3,(H,32,34)/t22-,23?,24?,25+,26+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 551.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98055908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).