(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione

C32H44N4O4 — CID 123390835

About (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione

(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione (PubChem CID 123390835) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione.

Molecular Properties

• Compound Name: (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione
• PubChem CID: 123390835
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione
• SMILES: CC[C@H](C)[C@@H]1NCC=Cc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)N(C)C1=O
• InChI: InChI=1S/C32H44N4O4/c1-5-22(2)28-32(40)36(4)29(23(3)37)31(39)35-27(21-24-13-7-6-8-14-24)30(38)34-20-12-18-26-16-10-9-15-25(26)17-11-19-33-28/h6-11,13-17,22-23,27-29,33,37H,5,12,18-21H2,1-4H3,(H,34,38)(H,35,39)/t22-,23-,27+,28-,29-/m0/s1
• InChIKey: HDUSCIXSXQWJCS-HHMNUEQYSA-N
• XLogP: 2.70
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione?

The IUPAC name of (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione (CID 123390835) is (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione.

What is the SMILES notation for (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione?

The canonical SMILES for (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione is CC[C@H](C)[C@@H]1NCC=Cc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)N(C)C1=O.

What is the InChIKey of (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione?

The InChIKey is HDUSCIXSXQWJCS-HHMNUEQYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-5-22(2)28-32(40)36(4)29(23(3)37)31(39)35-27(21-24-13-7-6-8-14-24)30(38)34-20-12-18-26-16-10-9-15-25(26)17-11-19-33-28/h6-11,13-17,22-23,27-29,33,37H,5,12,18-21H2,1-4H3,(H,34,38)(H,35,39)/t22-,23-,27+,28-,29-/m0/s1.

What are the key properties of (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione?

(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione has a molecular weight of 548.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione is sourced from PubChem (CID 123390835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).