3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide

C67H94N12O11 — CID 172945945

IUPAC3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide
SMILESCC(=O)c1ccc(/C(C)=N/OCc2cccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](C)CC(C)C)C(N)=O)c2)cc1.CNCCOCCNC(=O)c1cccc(OCc2cn(Cc3cccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](C)CC(C)C)C(N)=O)c3)nn2)c1
InChIInChI=1S/C36H52N8O6.C31H42N4O5/c1-25(2)19-26(3)34(46)41-32(33(37)45)13-5-6-14-39-35(47)28-10-7-9-27(20-28)22-44-23-30(42-43-44)24-50-31-12-8-11-29(21-31)36(48)40-16-18-49-17-15-38-4;1-20(2)17-21(3)30(38)34-28(29(32)37)11-6-7-16-33-31(39)27-10-8-9-24(18-27)19-40-35-22(4)25-12-14-26(15-13-25)23(5)36/h7-12,20-21,23,25-26,32,38H,5-6,13-19,22,24H2,1-4H3,(H2,37,45)(H,39,47)(H,40,48)(H,41,46);8-10,12-15,18,20-21,28H,6-7,11,16-17,19H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)/b;35-22+/t26-,32-;21-,28-/m00/s1
InChIKeyDDBRWCIKXYMWJE-OLFYZJMWSA-N
MW1243.56 g/mol
LogP6.81
Rot. Bonds39

About 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide

3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide (PubChem CID 172945945) has the molecular formula C67H94N12O11 and a molecular weight of 1243.56 g/mol. Its IUPAC name is 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide
PubChem CID172945945
Molecular FormulaC67H94N12O11
Molecular Weight1243.56 g/mol
Exact Mass1242.72
IUPAC Name3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide
SMILESCC(=O)c1ccc(/C(C)=N/OCc2cccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](C)CC(C)C)C(N)=O)c2)cc1.CNCCOCCNC(=O)c1cccc(OCc2cn(Cc3cccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](C)CC(C)C)C(N)=O)c3)nn2)c1
InChIInChI=1S/C36H52N8O6.C31H42N4O5/c1-25(2)19-26(3)34(46)41-32(33(37)45)13-5-6-14-39-35(47)28-10-7-9-27(20-28)22-44-23-30(42-43-44)24-50-31-12-8-11-29(21-31)36(48)40-16-18-49-17-15-38-4;1-20(2)17-21(3)30(38)34-28(29(32)37)11-6-7-16-33-31(39)27-10-8-9-24(18-27)19-40-35-22(4)25-12-14-26(15-13-25)23(5)36/h7-12,20-21,23,25-26,32,38H,5-6,13-19,22,24H2,1-4H3,(H2,37,45)(H,39,47)(H,40,48)(H,41,46);8-10,12-15,18,20-21,28H,6-7,11,16-17,19H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)/b;35-22+/t26-,32-;21-,28-/m00/s1
InChIKeyDDBRWCIKXYMWJE-OLFYZJMWSA-N
XLogP6.81
TPSA331.54 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.56
LogP ≤ 56.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide with MolForge

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Related Compounds

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
CID 87438710
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-3-[[(Z)-5-(2,3-dimethoxypropoxy)pentylideneamino]oxymethyl]benzamide
CID 90882710
2-methyl-1-[3-[[1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]propan-1-one
CID 178080693
3-[[amino-[3-[4-[[(5S)-6-amino-5-[[(2S)-2-(fluoroamino)-4-methylpentanoyl]amino]-6-oxohexyl]carbamoyl]phenoxy]-2-(methylamino)propyl]amino]methyl]-N-[(5S)-6-amino-5-[[(2S)-2-[fluoro(iodo)amino]-4-methylpentanoyl]amino]-6-oxohexyl]benzamide
CID 143526111
(2R)-2-[[(2S)-3-(4-acetylphenyl)-2-[[2-[2-[(2-aminoacetyl)amino]ethoxy]acetyl]amino]propanoyl]amino]-5-(methylamino)pentanamide
CID 122461254
3-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]phenol
CID 166366791
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
4-[[4-[(3-hydroxyphenoxy)methyl]triazol-1-yl]methyl]-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]benzamide
CID 166366840
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4-acetylbenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-prop-2-ynoxybenzamide
CID 86628961
4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 167661366
3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-N-[3-(methylamino)propyl]benzamide
CID 119431980
N-[3-(methylamino)propyl]-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzamide
CID 119430842

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide (CID 172945945) is 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide is CC(=O)c1ccc(/C(C)=N/OCc2cccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](C)CC(C)C)C(N)=O)c2)cc1.CNCCOCCNC(=O)c1cccc(OCc2cn(Cc3cccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](C)CC(C)C)C(N)=O)c3)nn2)c1.
What is the InChIKey of 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide?
The InChIKey is DDBRWCIKXYMWJE-OLFYZJMWSA-N. The full InChI is InChI=1S/C36H52N8O6.C31H42N4O5/c1-25(2)19-26(3)34(46)41-32(33(37)45)13-5-6-14-39-35(47)28-10-7-9-27(20-28)22-44-23-30(42-43-44)24-50-31-12-8-11-29(21-31)36(48)40-16-18-49-17-15-38-4;1-20(2)17-21(3)30(38)34-28(29(32)37)11-6-7-16-33-31(39)27-10-8-9-24(18-27)19-40-35-22(4)25-12-14-26(15-13-25)23(5)36/h7-12,20-21,23,25-26,32,38H,5-6,13-19,22,24H2,1-4H3,(H2,37,45)(H,39,47)(H,40,48)(H,41,46);8-10,12-15,18,20-21,28H,6-7,11,16-17,19H2,1-5H3,(H2,32,37)(H,33,39)(H,34,38)/b;35-22+/t26-,32-;21-,28-/m00/s1.
What are the key properties of 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide?
3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide has a molecular weight of 1243.56 g/mol, XLogP of 6.81, 39 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1-(4-acetylphenyl)ethylideneamino]oxymethyl]-N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]benzamide;N-[(5S)-6-amino-5-[[(2S)-2,4-dimethylpentanoyl]amino]-6-oxohexyl]-3-[[4-[[3-[2-[2-(methylamino)ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 172945945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).