3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid

C30H32F3N5O6 — CID 162752283

IUPAC3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid
SMILESC=CN(/C=C\CC)/C(N)=C/C=C(\N)C(=O)Nc1cc(OCCc2c(F)cc(NC(=C)C)c(C(=O)O)c2F)c(F)cc1C(=O)O
InChIInChI=1S/C30H32F3N5O6/c1-5-7-11-38(6-2)25(35)9-8-21(34)28(39)37-22-15-24(20(32)13-18(22)29(40)41)44-12-10-17-19(31)14-23(36-16(3)4)26(27(17)33)30(42)43/h6-9,11,13-15,36H,2-3,5,10,12,34-35H2,1,4H3,(H,37,39)(H,40,41)(H,42,43)/b11-7-,21-8-,25-9+
InChIKeyDOTPFWHFKBFLKA-FZBYQDTBSA-N
MW615.61 g/mol
LogP5.02
Rot. Bonds15

About 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid

3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid (PubChem CID 162752283) has the molecular formula C30H32F3N5O6 and a molecular weight of 615.61 g/mol. Its IUPAC name is 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid
PubChem CID162752283
Molecular FormulaC30H32F3N5O6
Molecular Weight615.61 g/mol
Exact Mass615.23
IUPAC Name3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid
SMILESC=CN(/C=C\CC)/C(N)=C/C=C(\N)C(=O)Nc1cc(OCCc2c(F)cc(NC(=C)C)c(C(=O)O)c2F)c(F)cc1C(=O)O
InChIInChI=1S/C30H32F3N5O6/c1-5-7-11-38(6-2)25(35)9-8-21(34)28(39)37-22-15-24(20(32)13-18(22)29(40)41)44-12-10-17-19(31)14-23(36-16(3)4)26(27(17)33)30(42)43/h6-9,11,13-15,36H,2-3,5,10,12,34-35H2,1,4H3,(H,37,39)(H,40,41)(H,42,43)/b11-7-,21-8-,25-9+
InChIKeyDOTPFWHFKBFLKA-FZBYQDTBSA-N
XLogP5.02
TPSA180.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid with MolForge

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Related Compounds

4-[2-[4-carboxy-2-fluoro-5-[[(Z,5E)-2-imino-5-(iminohydrazinylidene)pent-3-enoyl]amino]phenoxy]ethyl]-5-fluoro-2-methylbenzoic acid
CID 167013275
2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid
CID 156642630
2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
CID 62866091
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-fluorophenoxy]ethyl]-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-5-fluorobenzoic acid
CID 167013247
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
4-[2-[4-carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752361
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid?
The IUPAC name of 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid (CID 162752283) is 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid.
What is the SMILES notation for 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid?
The canonical SMILES for 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid is C=CN(/C=C\CC)/C(N)=C/C=C(\N)C(=O)Nc1cc(OCCc2c(F)cc(NC(=C)C)c(C(=O)O)c2F)c(F)cc1C(=O)O.
What is the InChIKey of 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid?
The InChIKey is DOTPFWHFKBFLKA-FZBYQDTBSA-N. The full InChI is InChI=1S/C30H32F3N5O6/c1-5-7-11-38(6-2)25(35)9-8-21(34)28(39)37-22-15-24(20(32)13-18(22)29(40)41)44-12-10-17-19(31)14-23(36-16(3)4)26(27(17)33)30(42)43/h6-9,11,13-15,36H,2-3,5,10,12,34-35H2,1,4H3,(H,37,39)(H,40,41)(H,42,43)/b11-7-,21-8-,25-9+.
What are the key properties of 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid?
3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid has a molecular weight of 615.61 g/mol, XLogP of 5.02, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-carboxy-5-[[(2Z,4E)-2,5-diamino-5-[[(Z)-but-1-enyl]-ethenylamino]penta-2,4-dienoyl]amino]-2-fluorophenoxy]ethyl]-2,4-difluoro-6-(prop-1-en-2-ylamino)benzoic acid is sourced from PubChem (CID 162752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).