(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C33H44N4O6 — CID 133074576

IUPAC(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2COc2ccccc2C(=O)N1
InChIInChI=1S/C33H44N4O6/c1-20(2)23-13-12-22(5)28(17-23)42-16-14-34-32(40)26-18-29(38)36-30(21(3)4)33(41)37-15-8-9-24(37)19-43-27-11-7-6-10-25(27)31(39)35-26/h6-7,10-13,17,20-21,24,26,30H,8-9,14-16,18-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t24-,26-,30+/m0/s1
InChIKeyTWFFWARJIQQVLU-CXVLVDDRSA-N
MW592.74 g/mol
LogP3.33
Rot. Bonds7

About (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074576) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

Compound Name(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
PubChem CID133074576
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Name(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2COc2ccccc2C(=O)N1
InChIInChI=1S/C33H44N4O6/c1-20(2)23-13-12-22(5)28(17-23)42-16-14-34-32(40)26-18-29(38)36-30(21(3)4)33(41)37-15-8-9-24(37)19-43-27-11-7-6-10-25(27)31(39)35-26/h6-7,10-13,17,20-21,24,26,30H,8-9,14-16,18-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t24-,26-,30+/m0/s1
InChIKeyTWFFWARJIQQVLU-CXVLVDDRSA-N
XLogP3.33
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide with MolForge

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Related Compounds

(4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074594
(4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074634
(7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075128
(7R,11S)-N-(2-ethoxyethyl)-5-methyl-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078858
(4S,10R,14S)-N-[(2R)-1-[2-(3-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074832
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133079021
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133078964
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(2-propan-2-ylphenoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075405
(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074791
(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074803
(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074290

Frequently Asked Questions

What is the IUPAC name of (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The IUPAC name of (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074576) is (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.
What is the SMILES notation for (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The canonical SMILES for (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2COc2ccccc2C(=O)N1.
What is the InChIKey of (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The InChIKey is TWFFWARJIQQVLU-CXVLVDDRSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-20(2)23-13-12-22(5)28(17-23)42-16-14-34-32(40)26-18-29(38)36-30(21(3)4)33(41)37-15-8-9-24(37)19-43-27-11-7-6-10-25(27)31(39)35-26/h6-7,10-13,17,20-21,24,26,30H,8-9,14-16,18-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t24-,26-,30+/m0/s1.
What are the key properties of (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).