(14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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

C34H45N7O5S — CID 131893746

About (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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 131893746) has the molecular formula C34H45N7O5S and a molecular weight of 663.85 g/mol. Its IUPAC name is (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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: 131893746
• Molecular Formula: C34H45N7O5S
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.32
• IUPAC Name: (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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)CSCCN1CCCC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C34H45N7O5S/c1-45-30-12-7-11-28-32(30)46-21-8-17-41-24-27(37-38-41)13-18-40(31(42)25-47-22-20-39-15-5-6-16-39)19-14-35-34(44)29(36-33(28)43)23-26-9-3-2-4-10-26/h2-4,7,9-12,24,29H,5-6,8,13-23,25H2,1H3,(H,35,44)(H,36,43)/t29-/m0/s1
• InChIKey: WEGLFGCGZDEXKL-LJAQVGFWSA-N
• XLogP: 2.43
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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 131893746) is (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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)CSCCN1CCCC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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 WEGLFGCGZDEXKL-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H45N7O5S/c1-45-30-12-7-11-28-32(30)46-21-8-17-41-24-27(37-38-41)13-18-40(31(42)25-47-22-20-39-15-5-6-16-39)19-14-35-34(44)29(36-33(28)43)23-26-9-3-2-4-10-26/h2-4,7,9-12,24,29H,5-6,8,13-23,25H2,1H3,(H,35,44)(H,36,43)/t29-/m0/s1.

What are the key properties of (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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 663.85 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-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 131893746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).