(3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

C31H35N3O6S — CID 164690978

About (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

(3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (PubChem CID 164690978) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• PubChem CID: 164690978
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• SMILES: COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)CCCc3cccs3)CC[C@H]1O2
• InChI: InChI=1S/C31H35N3O6S/c1-20-8-9-21-15-27(20)39-19-29(35)32-17-22-10-11-23(16-28(22)38-2)40-26-12-13-34(18-25(26)33-31(21)37)30(36)7-3-5-24-6-4-14-41-24/h4,6,8-11,14-16,25-26H,3,5,7,12-13,17-19H2,1-2H3,(H,32,35)(H,33,37)/t25-,26+/m0/s1
• InChIKey: KSMPRRHBFFBMHQ-IZZNHLLZSA-N
• XLogP: 3.87
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (CID 164690978) is (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)CCCc3cccs3)CC[C@H]1O2.

What is the InChIKey of (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The InChIKey is KSMPRRHBFFBMHQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-20-8-9-21-15-27(20)39-19-29(35)32-17-22-10-11-23(16-28(22)38-2)40-26-12-13-34(18-25(26)33-31(21)37)30(36)7-3-5-24-6-4-14-41-24/h4,6,8-11,14-16,25-26H,3,5,7,12-13,17-19H2,1-2H3,(H,32,35)(H,33,37)/t25-,26+/m0/s1.

What are the key properties of (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

(3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione has a molecular weight of 577.70 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-22-methoxy-14-methyl-6-(4-thiophen-2-ylbutanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is sourced from PubChem (CID 164690978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).