(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

C37H45N5O5 — CID 133074362

About (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (PubChem CID 133074362) has the molecular formula C37H45N5O5 and a molecular weight of 639.80 g/mol. Its IUPAC name is (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

Molecular Properties

• Compound Name: (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
• PubChem CID: 133074362
• Molecular Formula: C37H45N5O5
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.34
• IUPAC Name: (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
• SMILES: CCN1CCN(C(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)CC1
• InChI: InChI=1S/C37H45N5O5/c1-3-41-20-22-42(23-21-41)37(46)31-18-19-34(43)38-32(25-28-14-8-5-9-15-28)36(45)40(2)29(24-27-12-6-4-7-13-27)26-47-33-17-11-10-16-30(33)35(44)39-31/h4-17,29,31-32H,3,18-26H2,1-2H3,(H,38,43)(H,39,44)/t29-,31+,32+/m1/s1
• InChIKey: UCMKYSDGORKITK-GHPAMLPFSA-N
• XLogP: 2.92
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The IUPAC name of (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (CID 133074362) is (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

What is the SMILES notation for (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The canonical SMILES for (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is CCN1CCN(C(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)CC1.

What is the InChIKey of (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

The InChIKey is UCMKYSDGORKITK-GHPAMLPFSA-N. The full InChI is InChI=1S/C37H45N5O5/c1-3-41-20-22-42(23-21-41)37(46)31-18-19-34(43)38-32(25-28-14-8-5-9-15-28)36(45)40(2)29(24-27-12-6-4-7-13-27)26-47-33-17-11-10-16-30(33)35(44)39-31/h4-17,29,31-32H,3,18-26H2,1-2H3,(H,38,43)(H,39,44)/t29-,31+,32+/m1/s1.

What are the key properties of (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?

(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione has a molecular weight of 639.80 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is sourced from PubChem (CID 133074362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).