(3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C33H34N4O6 — CID 164690271

About (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164690271) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• PubChem CID: 164690271
• Molecular Formula: C33H34N4O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.25
• IUPAC Name: (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• SMILES: Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)c3cccc(N4CCCC4=O)c3)C[C@@H]1NC2=O
• InChI: InChI=1S/C33H34N4O6/c1-21-7-10-23-17-29(21)42-20-30(38)34-18-22-8-11-26(12-9-22)43-28-13-15-36(19-27(28)35-32(23)40)33(41)24-4-2-5-25(16-24)37-14-3-6-31(37)39/h2,4-5,7-12,16-17,27-28H,3,6,13-15,18-20H2,1H3,(H,34,38)(H,35,40)/t27-,28-/m0/s1
• InChIKey: OPINNNSJWGJILN-NSOVKSMOSA-N
• XLogP: 3.22
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164690271) is (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)c3cccc(N4CCCC4=O)c3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The InChIKey is OPINNNSJWGJILN-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-21-7-10-23-17-29(21)42-20-30(38)34-18-22-8-11-26(12-9-22)43-28-13-15-36(19-27(28)35-32(23)40)33(41)24-4-2-5-25(16-24)37-14-3-6-31(37)39/h2,4-5,7-12,16-17,27-28H,3,6,13-15,18-20H2,1H3,(H,34,38)(H,35,40)/t27-,28-/m0/s1.

What are the key properties of (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

(3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 582.66 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S)-14-methyl-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164690271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).