(14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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

C33H38N6O6S — CID 131936020

About (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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-[5-(methoxymethyl)thiophene-2-carbonyl]-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 131936020) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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-[5-(methoxymethyl)thiophene-2-carbonyl]-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: 131936020
• Molecular Formula: C33H38N6O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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: COCc1ccc(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(OC)c3OCCCn3cc(nn3)CC2)s1
• InChI: InChI=1S/C33H38N6O6S/c1-43-22-25-12-13-29(46-25)33(42)38-17-14-24-21-39(37-36-24)16-7-19-45-30-26(10-6-11-28(30)44-2)31(40)35-27(32(41)34-15-18-38)20-23-8-4-3-5-9-23/h3-6,8-13,21,27H,7,14-20,22H2,1-2H3,(H,34,41)(H,35,40)/t27-/m0/s1
• InChIKey: FHEGSQCOYQUVKF-MHZLTWQESA-N
• XLogP: 3.12
• TPSA: 136.91 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	646.77
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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-[5-(methoxymethyl)thiophene-2-carbonyl]-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 131936020) is (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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-[5-(methoxymethyl)thiophene-2-carbonyl]-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-[5-(methoxymethyl)thiophene-2-carbonyl]-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 COCc1ccc(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(OC)c3OCCCn3cc(nn3)CC2)s1.

What is the InChIKey of (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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 FHEGSQCOYQUVKF-MHZLTWQESA-N. The full InChI is InChI=1S/C33H38N6O6S/c1-43-22-25-12-13-29(46-25)33(42)38-17-14-24-21-39(37-36-24)16-7-19-45-30-26(10-6-11-28(30)44-2)31(40)35-27(32(41)34-15-18-38)20-23-8-4-3-5-9-23/h3-6,8-13,21,27H,7,14-20,22H2,1-2H3,(H,34,41)(H,35,40)/t27-/m0/s1.

What are the key properties of (14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-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-[5-(methoxymethyl)thiophene-2-carbonyl]-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 646.77 g/mol, XLogP of 3.12, 6 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-[5-(methoxymethyl)thiophene-2-carbonyl]-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 131936020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).