(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

C34H40N10O6 — CID 137335775

About (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (PubChem CID 137335775) has the molecular formula C34H40N10O6 and a molecular weight of 684.76 g/mol. Its IUPAC name is (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• PubChem CID: 137335775
• Molecular Formula: C34H40N10O6
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.31
• IUPAC Name: (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2ccc(Cn3cnnn3)cc2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H40N10O6/c1-21(2)15-27-32(47)39-28(16-23-7-5-4-6-8-23)31(46)35-13-14-43(19-26-17-29(40-50-26)33(48)37-22(3)30(45)38-27)34(49)25-11-9-24(10-12-25)18-44-20-36-41-42-44/h4-12,17,20-22,27-28H,13-16,18-19H2,1-3H3,(H,35,46)(H,37,48)(H,38,45)(H,39,47)/t22-,27-,28-/m1/s1
• InChIKey: QJRKRWROPAPZRO-MWVDVNALSA-N
• XLogP: 0.86
• TPSA: 206.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The IUPAC name of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137335775) is (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

What is the SMILES notation for (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The canonical SMILES for (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2ccc(Cn3cnnn3)cc2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The InChIKey is QJRKRWROPAPZRO-MWVDVNALSA-N. The full InChI is InChI=1S/C34H40N10O6/c1-21(2)15-27-32(47)39-28(16-23-7-5-4-6-8-23)31(46)35-13-14-43(19-26-17-29(40-50-26)33(48)37-22(3)30(45)38-27)34(49)25-11-9-24(10-12-25)18-44-20-36-41-42-44/h4-12,17,20-22,27-28H,13-16,18-19H2,1-3H3,(H,35,46)(H,37,48)(H,38,45)(H,39,47)/t22-,27-,28-/m1/s1.

What are the key properties of (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone has a molecular weight of 684.76 g/mol, XLogP of 0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is sourced from PubChem (CID 137335775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).