(14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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

C35H45N7O6 — CID 131892235

About (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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 131892235) has the molecular formula C35H45N7O6 and a molecular weight of 659.79 g/mol. Its IUPAC name is (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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: 131892235
• Molecular Formula: C35H45N7O6
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.34
• IUPAC Name: (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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)CCN1CCCCCC1=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C35H45N7O6/c1-47-30-13-8-12-28-33(30)48-23-9-19-42-25-27(38-39-42)15-20-41(32(44)16-21-40-18-7-3-6-14-31(40)43)22-17-36-35(46)29(37-34(28)45)24-26-10-4-2-5-11-26/h2,4-5,8,10-13,25,29H,3,6-7,9,14-24H2,1H3,(H,36,46)(H,37,45)/t29-/m0/s1
• InChIKey: GAAVKRCJPRSNLF-LJAQVGFWSA-N
• XLogP: 2.39
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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 131892235) is (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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)CCN1CCCCCC1=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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 GAAVKRCJPRSNLF-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H45N7O6/c1-47-30-13-8-12-28-33(30)48-23-9-19-42-25-27(38-39-42)15-20-41(32(44)16-21-40-18-7-3-6-14-31(40)43)22-17-36-35(46)29(37-34(28)45)24-26-10-4-2-5-11-26/h2,4-5,8,10-13,25,29H,3,6-7,9,14-24H2,1H3,(H,36,46)(H,37,45)/t29-/m0/s1.

What are the key properties of (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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 659.79 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-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 131892235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).