(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

C32H36N4O6 — CID 154816849

About (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione

(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (PubChem CID 154816849) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.

Molecular Properties

• Compound Name: (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
• PubChem CID: 154816849
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
• SMILES: Cc1ccc2cc1OCCNC(=O)CN(C(=O)Cc1ccc(-c3ccccc3)cc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O
• InChI: InChI=1S/C32H36N4O6/c1-21-8-11-26-19-27(21)42-17-15-33-28(38)20-36(16-14-34-32(41)30(22(2)37)35-31(26)40)29(39)18-23-9-12-25(13-10-23)24-6-4-3-5-7-24/h3-13,19,22,30,37H,14-18,20H2,1-2H3,(H,33,38)(H,34,41)(H,35,40)/t22-,30+/m1/s1
• InChIKey: FFNSXTFKRNMZSM-RCRUUEGKSA-N
• XLogP: 1.84
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

The IUPAC name of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione (CID 154816849) is (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione.

What is the SMILES notation for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

The canonical SMILES for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is Cc1ccc2cc1OCCNC(=O)CN(C(=O)Cc1ccc(-c3ccccc3)cc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O.

What is the InChIKey of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

The InChIKey is FFNSXTFKRNMZSM-RCRUUEGKSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-21-8-11-26-19-27(21)42-17-15-33-28(38)20-36(16-14-34-32(41)30(22(2)37)35-31(26)40)29(39)18-23-9-12-25(13-10-23)24-6-4-3-5-7-24/h3-13,19,22,30,37H,14-18,20H2,1-2H3,(H,33,38)(H,34,41)(H,35,40)/t22-,30+/m1/s1.

What are the key properties of (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione?

(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione has a molecular weight of 572.66 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione is sourced from PubChem (CID 154816849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).