(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

C35H43N7O6 — CID 137342952

About (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 137342952) has the molecular formula C35H43N7O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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: (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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: 137342952
• Molecular Formula: C35H43N7O6
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.33
• IUPAC Name: (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• SMILES: C[C@@H]1NC(=O)c2cc(on2)CN(C(=O)CN2CCCCC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C35H43N7O6/c1-24-32(44)38-29(20-26-13-7-3-8-14-26)34(46)39-28(19-25-11-5-2-6-12-25)33(45)36-15-18-42(31(43)23-41-16-9-4-10-17-41)22-27-21-30(40-48-27)35(47)37-24/h2-3,5-8,11-14,21,24,28-29H,4,9-10,15-20,22-23H2,1H3,(H,36,45)(H,37,47)(H,38,44)(H,39,46)/t24-,28+,29-/m0/s1
• InChIKey: HWGWLWBJCCPERE-DOUMQJFESA-N
• XLogP: 1.19
• TPSA: 165.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137342952) is (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is C[C@@H]1NC(=O)c2cc(on2)CN(C(=O)CN2CCCCC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 HWGWLWBJCCPERE-DOUMQJFESA-N. The full InChI is InChI=1S/C35H43N7O6/c1-24-32(44)38-29(20-26-13-7-3-8-14-26)34(46)39-28(19-25-11-5-2-6-12-25)33(45)36-15-18-42(31(43)23-41-16-9-4-10-17-41)22-27-21-30(40-48-27)35(47)37-24/h2-3,5-8,11-14,21,24,28-29H,4,9-10,15-20,22-23H2,1H3,(H,36,45)(H,37,47)(H,38,44)(H,39,46)/t24-,28+,29-/m0/s1.

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

(4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 657.77 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-piperidin-1-ylacetyl)-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 137342952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).