(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

C34H40N6O5S — CID 157011377

About (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione

(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (PubChem CID 157011377) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

Molecular Properties

• Compound Name: (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
• PubChem CID: 157011377
• Molecular Formula: C34H40N6O5S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.28
• IUPAC Name: (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
• SMILES: COc1ccc2cc1OCCCN(C(=O)c1csc(Cc3ccccc3)n1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2
• InChI: InChI=1S/C34H40N6O5S/c1-23(2)31-33(42)36-13-7-15-39-17-14-35-32(39)25-11-12-27(44-3)28(20-25)45-18-8-16-40(21-29(41)38-31)34(43)26-22-46-30(37-26)19-24-9-5-4-6-10-24/h4-6,9-12,14,17,20,22-23,31H,7-8,13,15-16,18-19,21H2,1-3H3,(H,36,42)(H,38,41)/t31-/m1/s1
• InChIKey: YZJODINZAWKZAF-WJOKGBTCSA-N
• XLogP: 4.18
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The IUPAC name of (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione (CID 157011377) is (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione.

What is the SMILES notation for (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The canonical SMILES for (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is COc1ccc2cc1OCCCN(C(=O)c1csc(Cc3ccccc3)n1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2.

What is the InChIKey of (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

The InChIKey is YZJODINZAWKZAF-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H40N6O5S/c1-23(2)31-33(42)36-13-7-15-39-17-14-35-32(39)25-11-12-27(44-3)28(20-25)45-18-8-16-40(21-29(41)38-31)34(43)26-22-46-30(37-26)19-24-9-5-4-6-10-24/h4-6,9-12,14,17,20,22-23,31H,7-8,13,15-16,18-19,21H2,1-3H3,(H,36,42)(H,38,41)/t31-/m1/s1.

What are the key properties of (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione?

(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione has a molecular weight of 644.80 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione is sourced from PubChem (CID 157011377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).