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

C34H41N7O7 — CID 137336776

About (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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-morpholin-4-yl-2-oxoethyl)-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 137336776) has the molecular formula C34H41N7O7 and a molecular weight of 659.74 g/mol. Its IUPAC name is (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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-morpholin-4-yl-2-oxoethyl)-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: 137336776
• Molecular Formula: C34H41N7O7
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.31
• IUPAC Name: (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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(CC(=O)N2CCOCC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H41N7O7/c1-23-31(43)37-28(19-25-10-6-3-7-11-25)33(45)38-27(18-24-8-4-2-5-9-24)32(44)35-12-13-40(22-30(42)41-14-16-47-17-15-41)21-26-20-29(39-48-26)34(46)36-23/h2-11,20,23,27-28H,12-19,21-22H2,1H3,(H,35,44)(H,36,46)(H,37,43)(H,38,45)/t23-,27+,28-/m0/s1
• InChIKey: BMRTWYNEVXQHBA-LBNPDIFZSA-N
• XLogP: 0.04
• TPSA: 175.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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-morpholin-4-yl-2-oxoethyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137336776) is (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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-morpholin-4-yl-2-oxoethyl)-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-morpholin-4-yl-2-oxoethyl)-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(CC(=O)N2CCOCC2)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-morpholin-4-yl-2-oxoethyl)-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 BMRTWYNEVXQHBA-LBNPDIFZSA-N. The full InChI is InChI=1S/C34H41N7O7/c1-23-31(43)37-28(19-25-10-6-3-7-11-25)33(45)38-27(18-24-8-4-2-5-9-24)32(44)35-12-13-40(22-30(42)41-14-16-47-17-15-41)21-26-20-29(39-48-26)34(46)36-23/h2-11,20,23,27-28H,12-19,21-22H2,1H3,(H,35,44)(H,36,46)(H,37,43)(H,38,45)/t23-,27+,28-/m0/s1.

What are the key properties of (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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-morpholin-4-yl-2-oxoethyl)-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 659.74 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R)-7,10-dibenzyl-4-methyl-15-(2-morpholin-4-yl-2-oxoethyl)-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 137336776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).