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

C32H39ClN6O6 — CID 137345334

About (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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 137345334) has the molecular formula C32H39ClN6O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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: 137345334
• Molecular Formula: C32H39ClN6O6
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.26
• IUPAC Name: (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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(Cc2cccc(O)c2Cl)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C32H39ClN6O6/c1-19(2)14-24-31(43)37-25(15-21-8-5-4-6-9-21)30(42)34-12-13-39(17-22-10-7-11-27(40)28(22)33)18-23-16-26(38-45-23)32(44)35-20(3)29(41)36-24/h4-11,16,19-20,24-25,40H,12-15,17-18H2,1-3H3,(H,34,42)(H,35,44)(H,36,41)(H,37,43)/t20-,24-,25-/m1/s1
• InChIKey: DSDRPENIFAIOBF-NIJXNBFTSA-N
• XLogP: 2.54
• TPSA: 165.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137345334) is (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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(Cc2cccc(O)c2Cl)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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 DSDRPENIFAIOBF-NIJXNBFTSA-N. The full InChI is InChI=1S/C32H39ClN6O6/c1-19(2)14-24-31(43)37-25(15-21-8-5-4-6-9-21)30(42)34-12-13-39(17-22-10-7-11-27(40)28(22)33)18-23-16-26(38-45-23)32(44)35-20(3)29(41)36-24/h4-11,16,19-20,24-25,40H,12-15,17-18H2,1-3H3,(H,34,42)(H,35,44)(H,36,41)(H,37,43)/t20-,24-,25-/m1/s1.

What are the key properties of (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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 639.15 g/mol, XLogP of 2.54, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,10R)-10-benzyl-15-[(2-chloro-3-hydroxyphenyl)methyl]-4-methyl-7-(2-methylpropyl)-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 137345334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).