(3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C28H44N4O4 — CID 163613924

About (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 163613924) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 163613924
• Molecular Formula: C28H44N4O4
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.34
• IUPAC Name: (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)CC1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2ccccc2CC[C@H](C)NC1=O
• InChI: InChI=1S/C28H44N4O4/c1-17(2)15-23-27(34)30-18(3)11-12-21-9-7-8-10-24(21)36-19(4)16-29-25(22-13-14-22)28(35)32(6)20(5)26(33)31-23/h7-10,17-20,22-23,25,29H,11-16H2,1-6H3,(H,30,34)(H,31,33)/t18-,19+,20+,23?,25-/m0/s1
• InChIKey: HIIMPSTXUQUYOO-PELJSQMNSA-N
• XLogP: 2.65
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 163613924) is (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)CC1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2ccccc2CC[C@H](C)NC1=O.

What is the InChIKey of (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is HIIMPSTXUQUYOO-PELJSQMNSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-17(2)15-23-27(34)30-18(3)11-12-21-9-7-8-10-24(21)36-19(4)16-29-25(22-13-14-22)28(35)32(6)20(5)26(33)31-23/h7-10,17-20,22-23,25,29H,11-16H2,1-6H3,(H,30,34)(H,31,33)/t18-,19+,20+,23?,25-/m0/s1.

What are the key properties of (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 500.68 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,15S)-6-cyclopropyl-3,8,9,15-tetramethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 163613924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).