(6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C34H42N4O4 — CID 91522730

About (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 91522730) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• PubChem CID: 91522730
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
• SMILES: CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCCOc2ccccc2C=CCNC1=O
• InChI: InChI=1S/C34H42N4O4/c1-4-10-28-32(39)36-18-9-14-26-12-7-8-15-30(26)42-20-19-35-29(33(40)38-31(23(2)3)34(41)37-28)22-24-16-17-25-11-5-6-13-27(25)21-24/h5-9,11-17,21,23,28-29,31,35H,4,10,18-20,22H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/t28-,29+,31+/m0/s1
• InChIKey: DODKSFSFFCXVPU-ILJQZKEFSA-N
• XLogP: 3.99
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 91522730) is (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

What is the SMILES notation for (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCCOc2ccccc2C=CCNC1=O.

What is the InChIKey of (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

The InChIKey is DODKSFSFFCXVPU-ILJQZKEFSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-4-10-28-32(39)36-18-9-14-26-12-7-8-15-30(26)42-20-19-35-29(33(40)38-31(23(2)3)34(41)37-28)22-24-16-17-25-11-5-6-13-27(25)21-24/h5-9,11-17,21,23,28-29,31,35H,4,10,18-20,22H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/t28-,29+,31+/m0/s1.

What are the key properties of (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?

(6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 570.73 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 91522730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).