3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid

C25H27Cl2N5O8 — CID 136601206

IUPAC3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid
SMILESCCOC(=O)NC(=Nc1cccc(C(=O)NCC(=O)Nc2c(Cl)cc(Cl)cc2CCC(=O)O)c1)NC(=O)OCC
InChIInChI=1S/C25H27Cl2N5O8/c1-3-39-24(37)31-23(32-25(38)40-4-2)29-17-7-5-6-15(11-17)22(36)28-13-19(33)30-21-14(8-9-20(34)35)10-16(26)12-18(21)27/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,28,36)(H,30,33)(H,34,35)(H2,29,31,32,37,38)
InChIKeyWRSOKQANINWHRE-UHFFFAOYSA-N
MW596.42 g/mol
LogP3.86
Rot. Bonds10

About 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid

3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid (PubChem CID 136601206) has the molecular formula C25H27Cl2N5O8 and a molecular weight of 596.42 g/mol. Its IUPAC name is 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid
PubChem CID136601206
Molecular FormulaC25H27Cl2N5O8
Molecular Weight596.42 g/mol
Exact Mass595.12
IUPAC Name3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid
SMILESCCOC(=O)NC(=Nc1cccc(C(=O)NCC(=O)Nc2c(Cl)cc(Cl)cc2CCC(=O)O)c1)NC(=O)OCC
InChIInChI=1S/C25H27Cl2N5O8/c1-3-39-24(37)31-23(32-25(38)40-4-2)29-17-7-5-6-15(11-17)22(36)28-13-19(33)30-21-14(8-9-20(34)35)10-16(26)12-18(21)27/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,28,36)(H,30,33)(H,34,35)(H2,29,31,32,37,38)
InChIKeyWRSOKQANINWHRE-UHFFFAOYSA-N
XLogP3.86
TPSA184.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.42
LogP ≤ 53.86
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'}

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Related Compounds

3-[3,5-dichloro-2-[[2-[[4-chloro-3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 139810284
3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
CID 70060057
3-[4-fluoro-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059567
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
CID 70070440
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
CID 56629115
3-[4-[2-[[3-(diaminomethylideneamino)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 21191385
2-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]-2-methylphenyl]acetic acid
CID 70211014

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid (CID 136601206) is 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid is CCOC(=O)NC(=Nc1cccc(C(=O)NCC(=O)Nc2c(Cl)cc(Cl)cc2CCC(=O)O)c1)NC(=O)OCC.
What is the InChIKey of 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid?
The InChIKey is WRSOKQANINWHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O8/c1-3-39-24(37)31-23(32-25(38)40-4-2)29-17-7-5-6-15(11-17)22(36)28-13-19(33)30-21-14(8-9-20(34)35)10-16(26)12-18(21)27/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,28,36)(H,30,33)(H,34,35)(H2,29,31,32,37,38).
What are the key properties of 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid?
3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid has a molecular weight of 596.42 g/mol, XLogP of 3.86, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 136601206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).