(3R,6S,9R,12R,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 24875372

IUPAC(3R,6S,9R,12R,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
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2ccccc2CC[C@H](C)NC1=O
InChIInChI=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
InChIKeyHIIMPSTXUQUYOO-FPJBJBNZSA-N
MW500.68 g/mol
LogP2.65
Rot. Bonds3

About (3R,6S,9R,12R,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,12R,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 24875372) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (3R,6S,9R,12R,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,12R,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 CID24875372
Molecular FormulaC28H44N4O4
Molecular Weight500.68 g/mol
Exact Mass500.34
IUPAC Name(3R,6S,9R,12R,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
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NC[C@@H](C)Oc2ccccc2CC[C@H](C)NC1=O
InChIInChI=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
InChIKeyHIIMPSTXUQUYOO-FPJBJBNZSA-N
XLogP2.65
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9R,12R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R,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,12R,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 24875372) is (3R,6S,9R,12R,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,12R,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,12R,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)C[C@H]1NC(=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,12R,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-FPJBJBNZSA-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,12R,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,12R,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,12R,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 24875372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).