(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

C30H39N3O6S — CID 86769081

About (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (PubChem CID 86769081) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.

Molecular Properties

• Compound Name: (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
• PubChem CID: 86769081
• Molecular Formula: C30H39N3O6S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.26
• IUPAC Name: (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
• SMILES: Cc1ccc(S(=O)(=O)N2CC(=O)N3CC[C@@H](CC(=O)N4CC[C@@H](O)C4)[C@@H](CCCOc4ccccc4C2)C3)cc1
• InChI: InChI=1S/C30H39N3O6S/c1-22-8-10-27(11-9-22)40(37,38)33-19-25-5-2-3-7-28(25)39-16-4-6-24-18-31(30(36)21-33)14-12-23(24)17-29(35)32-15-13-26(34)20-32/h2-3,5,7-11,23-24,26,34H,4,6,12-21H2,1H3/t23-,24-,26+/m0/s1
• InChIKey: XFGYLCWGXKRBPQ-KYPHJKQUSA-N
• XLogP: 2.81
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

The IUPAC name of (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (CID 86769081) is (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.

What is the SMILES notation for (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

The canonical SMILES for (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is Cc1ccc(S(=O)(=O)N2CC(=O)N3CC[C@@H](CC(=O)N4CC[C@@H](O)C4)[C@@H](CCCOc4ccccc4C2)C3)cc1.

What is the InChIKey of (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

The InChIKey is XFGYLCWGXKRBPQ-KYPHJKQUSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-22-8-10-27(11-9-22)40(37,38)33-19-25-5-2-3-7-28(25)39-16-4-6-24-18-31(30(36)21-33)14-12-23(24)17-29(35)32-15-13-26(34)20-32/h2-3,5,7-11,23-24,26,34H,4,6,12-21H2,1H3/t23-,24-,26+/m0/s1.

What are the key properties of (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?

(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one has a molecular weight of 569.72 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is sourced from PubChem (CID 86769081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).