(14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C32H36ClN7O6 — CID 131916509

About (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 131916509) has the molecular formula C32H36ClN7O6 and a molecular weight of 650.14 g/mol. Its IUPAC name is (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

• Compound Name: (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• PubChem CID: 131916509
• Molecular Formula: C32H36ClN7O6
• Molecular Weight: 650.14 g/mol
• Exact Mass: 649.24
• IUPAC Name: (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
• SMILES: COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)CCc1cc(Cl)no1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C32H36ClN7O6/c1-44-27-10-5-9-25-30(27)45-18-6-15-40-21-23(36-38-40)13-16-39(29(41)12-11-24-20-28(33)37-46-24)17-14-34-32(43)26(35-31(25)42)19-22-7-3-2-4-8-22/h2-5,7-10,20-21,26H,6,11-19H2,1H3,(H,34,43)(H,35,42)/t26-/m0/s1
• InChIKey: OTMFFPJYDJSMDH-SANMLTNESA-N
• XLogP: 2.87
• TPSA: 153.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.14
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The IUPAC name of (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 131916509) is (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

What is the SMILES notation for (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The canonical SMILES for (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)CCc1cc(Cl)no1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

The InChIKey is OTMFFPJYDJSMDH-SANMLTNESA-N. The full InChI is InChI=1S/C32H36ClN7O6/c1-44-27-10-5-9-25-30(27)45-18-6-15-40-21-23(36-38-40)13-16-39(29(41)12-11-24-20-28(33)37-46-24)17-14-34-32(43)26(35-31(25)42)19-22-7-3-2-4-8-22/h2-5,7-10,20-21,26H,6,11-19H2,1H3,(H,34,43)(H,35,42)/t26-/m0/s1.

What are the key properties of (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?

(14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 650.14 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 131916509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).