3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

C36H46N6O8 — CID 22946960

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESC=CC(=C)N(C)/C(=N\C/C=C/CC)NC(=O)Nc1ccc(OCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C36H46N6O8/c1-7-9-10-17-37-35(42(6)24(5)8-2)41-36(47)38-26-12-14-27(15-13-26)48-21-32(43)39-29(18-23(3)4)34(46)40-28(20-33(44)45)25-11-16-30-31(19-25)50-22-49-30/h8-16,19,23,28-29H,2,5,7,17-18,20-22H2,1,3-4,6H3,(H,39,43)(H,40,46)(H,44,45)(H2,37,38,41,47)/b10-9+
InChIKeySUGGGTKCEAVDII-MDZDMXLPSA-N
MW690.80 g/mol
LogP4.73
Rot. Bonds17

About 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 22946960) has the molecular formula C36H46N6O8 and a molecular weight of 690.80 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID22946960
Molecular FormulaC36H46N6O8
Molecular Weight690.80 g/mol
Exact Mass690.34
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESC=CC(=C)N(C)/C(=N\C/C=C/CC)NC(=O)Nc1ccc(OCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C36H46N6O8/c1-7-9-10-17-37-35(42(6)24(5)8-2)41-36(47)38-26-12-14-27(15-13-26)48-21-32(43)39-29(18-23(3)4)34(46)40-28(20-33(44)45)25-11-16-30-31(19-25)50-22-49-30/h8-16,19,23,28-29H,2,5,7,17-18,20-22H2,1,3-4,6H3,(H,39,43)(H,40,46)(H,44,45)(H2,37,38,41,47)/b10-9+
InChIKeySUGGGTKCEAVDII-MDZDMXLPSA-N
XLogP4.73
TPSA179.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
CID 22946931
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70099930
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8604827
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
(2S)-2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(but-3-enoylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70102084
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
CID 11995508
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 18082174
3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
CID 22316520
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 22946960) is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is C=CC(=C)N(C)/C(=N\C/C=C/CC)NC(=O)Nc1ccc(OCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is SUGGGTKCEAVDII-MDZDMXLPSA-N. The full InChI is InChI=1S/C36H46N6O8/c1-7-9-10-17-37-35(42(6)24(5)8-2)41-36(47)38-26-12-14-27(15-13-26)48-21-32(43)39-29(18-23(3)4)34(46)40-28(20-33(44)45)25-11-16-30-31(19-25)50-22-49-30/h8-16,19,23,28-29H,2,5,7,17-18,20-22H2,1,3-4,6H3,(H,39,43)(H,40,46)(H,44,45)(H2,37,38,41,47)/b10-9+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 690.80 g/mol, XLogP of 4.73, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[2-[4-[[N-buta-1,3-dien-2-yl-N-methyl-N'-[(E)-pent-2-enyl]carbamimidoyl]carbamoylamino]phenoxy]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 22946960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).