(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

C32H42N4O6 — CID 133075104

IUPAC(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2C[C@@H](C)O[C@@H](C)C2)CCC(=O)N(Cc2ccccc2)CC(=O)N1
InChIInChI=1S/C32H42N4O6/c1-21(2)27-20-41-28-13-9-8-12-25(28)31(39)34-26(32(40)36-16-22(3)42-23(4)17-36)14-15-30(38)35(19-29(37)33-27)18-24-10-6-5-7-11-24/h5-13,21-23,26-27H,14-20H2,1-4H3,(H,33,37)(H,34,39)/t22-,23+,26-,27+/m0/s1
InChIKeyFRKBWZXAAMQXBO-AYFYORAVSA-N
MW578.71 g/mol
LogP2.76
Rot. Bonds4

About (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (PubChem CID 133075104) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

Molecular Properties

Compound Name(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
PubChem CID133075104
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2C[C@@H](C)O[C@@H](C)C2)CCC(=O)N(Cc2ccccc2)CC(=O)N1
InChIInChI=1S/C32H42N4O6/c1-21(2)27-20-41-28-13-9-8-12-25(28)31(39)34-26(32(40)36-16-22(3)42-23(4)17-36)14-15-30(38)35(19-29(37)33-27)18-24-10-6-5-7-11-24/h5-13,21-23,26-27H,14-20H2,1-4H3,(H,33,37)(H,34,39)/t22-,23+,26-,27+/m0/s1
InChIKeyFRKBWZXAAMQXBO-AYFYORAVSA-N
XLogP2.76
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione with MolForge

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Related Compounds

(4R,12S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077273
(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074382
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079961
(4S,7R,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 155991176
(4R,12S)-N-[2-(4-chlorophenoxy)ethyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076714
(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074768
(4S,7R,14S)-11-benzyl-N-[2-(4-fluorophenyl)ethyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074503
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076133
(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076044
(8S,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione
CID 133074921
(4R,7S,12S)-7-benzyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078264
(4S,7R,15S)-N-[2-(4-fluorophenyl)ethyl]-6,12,17-trioxo-4-propan-2-yl-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074951

Frequently Asked Questions

What is the IUPAC name of (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The IUPAC name of (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (CID 133075104) is (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.
What is the SMILES notation for (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The canonical SMILES for (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)N2C[C@@H](C)O[C@@H](C)C2)CCC(=O)N(Cc2ccccc2)CC(=O)N1.
What is the InChIKey of (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The InChIKey is FRKBWZXAAMQXBO-AYFYORAVSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-21(2)27-20-41-28-13-9-8-12-25(28)31(39)34-26(32(40)36-16-22(3)42-23(4)17-36)14-15-30(38)35(19-29(37)33-27)18-24-10-6-5-7-11-24/h5-13,21-23,26-27H,14-20H2,1-4H3,(H,33,37)(H,34,39)/t22-,23+,26-,27+/m0/s1.
What are the key properties of (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione has a molecular weight of 578.71 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is sourced from PubChem (CID 133075104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).