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

C32H46N4O4 — CID 24969784

IUPAC(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC(C)[C@@H]1NCC(C)(C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C32H46N4O4/c1-7-22(2)28-31(39)36(6)23(3)29(37)35-26(20-24-14-9-8-10-15-24)30(38)33-19-13-17-25-16-11-12-18-27(25)40-32(4,5)21-34-28/h8-12,14-16,18,22-23,26,28,34H,7,13,17,19-21H2,1-6H3,(H,33,38)(H,35,37)/t22?,23-,26-,28+/m1/s1
InChIKeyXCJGXDRMAZANAF-FBUXGXNWSA-N
MW550.74 g/mol
LogP3.49
Rot. Bonds4

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

(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 24969784) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID24969784
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Name(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCCC(C)[C@@H]1NCC(C)(C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C32H46N4O4/c1-7-22(2)28-31(39)36(6)23(3)29(37)35-26(20-24-14-9-8-10-15-24)30(38)33-19-13-17-25-16-11-12-18-27(25)40-32(4,5)21-34-28/h8-12,14-16,18,22-23,26,28,34H,7,13,17,19-21H2,1-6H3,(H,33,38)(H,35,37)/t22?,23-,26-,28+/m1/s1
InChIKeyXCJGXDRMAZANAF-FBUXGXNWSA-N
XLogP3.49
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-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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Related Compounds

(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134137257
10-benzyl-4-butan-2-yl-6,7-dimethyl-3,6,9,12-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-5,8,11-trione
CID 134150696
(3R,6S,9R,12R)-12-benzyl-6-butan-2-yl-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59778915
(3R,9R,12R)-12-benzyl-3,6,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70328729
(6S,9R,12R)-6,12-bis[(2S)-butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 134143044
(6S,9R,12R)-12-benzyl-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584669
(6S,9S,12R)-12-benzyl-6-butan-2-yl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11678419
(3R,6S,9R,12R)-12-benzyl-3,5,8,9-tetramethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70671100
(6S,9R,12R)-6-butan-2-yl-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 162263515
(16R,19R)-16-benzyl-19,20-dimethyl-4-oxa-1,14,17,20-tetrazatricyclo[20.4.0.05,10]hexacosa-5,7,9-triene-15,18,21-trione
CID 67950326
(7R,10S,13S)-7-benzyl-13-[(2S)-butan-2-yl]-10-[(1S)-1-hydroxyethyl]-11-methyl-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,9,12-trione
CID 123390835
(3R,6S,9R,12R)-6-butan-2-yl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 24970115

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 24969784) is (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-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 (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC(C)[C@@H]1NCC(C)(C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is XCJGXDRMAZANAF-FBUXGXNWSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-7-22(2)28-31(39)36(6)23(3)29(37)35-26(20-24-14-9-8-10-15-24)30(38)33-19-13-17-25-16-11-12-18-27(25)40-32(4,5)21-34-28/h8-12,14-16,18,22-23,26,28,34H,7,13,17,19-21H2,1-6H3,(H,33,38)(H,35,37)/t22?,23-,26-,28+/m1/s1.
What are the key properties of (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-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 550.74 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12R)-12-benzyl-6-butan-2-yl-3,3,8,9-tetramethyl-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 24969784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).