methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate

C27H32ClN5O8 — CID 162752399

IUPACmethyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCOc2ccc(C(=O)OC)c(NC(=O)/C(N)=C/C=C(\N)Cl)c2)cc1NC(=O)CN
InChIInChI=1S/C27H32ClN5O8/c1-38-26(36)18-7-5-16(13-21(18)32-24(34)15-29)40-11-3-4-12-41-17-6-8-19(27(37)39-2)22(14-17)33-25(35)20(30)9-10-23(28)31/h5-10,13-14H,3-4,11-12,15,29-31H2,1-2H3,(H,32,34)(H,33,35)/b20-9-,23-10-
InChIKeyVKJGWQPFHJBSSU-BRKWTKDHSA-N
MW590.03 g/mol
LogP2.21
Rot. Bonds14

About methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate

methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate (PubChem CID 162752399) has the molecular formula C27H32ClN5O8 and a molecular weight of 590.03 g/mol. Its IUPAC name is methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate
PubChem CID162752399
Molecular FormulaC27H32ClN5O8
Molecular Weight590.03 g/mol
Exact Mass589.19
IUPAC Namemethyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCOc2ccc(C(=O)OC)c(NC(=O)/C(N)=C/C=C(\N)Cl)c2)cc1NC(=O)CN
InChIInChI=1S/C27H32ClN5O8/c1-38-26(36)18-7-5-16(13-21(18)32-24(34)15-29)40-11-3-4-12-41-17-6-8-19(27(37)39-2)22(14-17)33-25(35)20(30)9-10-23(28)31/h5-10,13-14H,3-4,11-12,15,29-31H2,1-2H3,(H,32,34)(H,33,35)/b20-9-,23-10-
InChIKeyVKJGWQPFHJBSSU-BRKWTKDHSA-N
XLogP2.21
TPSA207.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.03
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate with MolForge

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Related Compounds

methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 7917719
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-fluorobenzoate
CID 60850158
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate?
The IUPAC name of methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate (CID 162752399) is methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate.
What is the SMILES notation for methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate?
The canonical SMILES for methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate is COC(=O)c1ccc(OCCCCOc2ccc(C(=O)OC)c(NC(=O)/C(N)=C/C=C(\N)Cl)c2)cc1NC(=O)CN.
What is the InChIKey of methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate?
The InChIKey is VKJGWQPFHJBSSU-BRKWTKDHSA-N. The full InChI is InChI=1S/C27H32ClN5O8/c1-38-26(36)18-7-5-16(13-21(18)32-24(34)15-29)40-11-3-4-12-41-17-6-8-19(27(37)39-2)22(14-17)33-25(35)20(30)9-10-23(28)31/h5-10,13-14H,3-4,11-12,15,29-31H2,1-2H3,(H,32,34)(H,33,35)/b20-9-,23-10-.
What are the key properties of methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate?
methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate has a molecular weight of 590.03 g/mol, XLogP of 2.21, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminoacetyl)amino]-4-[4-[3-[[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoyl]amino]-4-methoxycarbonylphenoxy]butoxy]benzoate is sourced from PubChem (CID 162752399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).