(3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C34H37N7O5 — CID 135112583

About (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135112583) has the molecular formula C34H37N7O5 and a molecular weight of 623.71 g/mol. Its IUPAC name is (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
• PubChem CID: 135112583
• Molecular Formula: C34H37N7O5
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.29
• IUPAC Name: (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
• SMILES: C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)N(C(=O)c2ccccn2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H37N7O5/c1-21-30(42)39-28(18-23-10-4-3-5-11-23)32(44)36-16-17-41(34(46)27-14-8-9-15-35-27)22(2)31(43)40-29(33(45)38-21)19-24-20-37-26-13-7-6-12-25(24)26/h3-15,20-22,28-29,37H,16-19H2,1-2H3,(H,36,44)(H,38,45)(H,39,42)(H,40,43)/t21-,22+,28-,29+/m0/s1
• InChIKey: LRXPGYRRLSMFNK-IVBVTWBMSA-N
• XLogP: 1.48
• TPSA: 165.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135112583) is (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)N(C(=O)c2ccccn2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

The InChIKey is LRXPGYRRLSMFNK-IVBVTWBMSA-N. The full InChI is InChI=1S/C34H37N7O5/c1-21-30(42)39-28(18-23-10-4-3-5-11-23)32(44)36-16-17-41(34(46)27-14-8-9-15-35-27)22(2)31(43)40-29(33(45)38-21)19-24-20-37-26-13-7-6-12-25(24)26/h3-15,20-22,28-29,37H,16-19H2,1-2H3,(H,36,44)(H,38,45)(H,39,42)(H,40,43)/t21-,22+,28-,29+/m0/s1.

What are the key properties of (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?

(3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 623.71 g/mol, XLogP of 1.48, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,12-dimethyl-13-(pyridine-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135112583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).