(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate

C28H24Cl5N3O6 — CID 23318241

IUPAC(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N(c1ccccc1)C(C)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C28H24Cl5N3O6/c1-15(35-28(40)41-14-17-9-5-3-6-10-17)27(39)36(18-11-7-4-8-12-18)16(2)26(38)34-13-19(37)42-25-23(32)21(30)20(29)22(31)24(25)33/h3-12,15-16H,13-14H2,1-2H3,(H,34,38)(H,35,40)
InChIKeyBSYQKVUYJHEBMM-UHFFFAOYSA-N
MW675.78 g/mol
LogP6.71
Rot. Bonds10

About (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate

(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate (PubChem CID 23318241) has the molecular formula C28H24Cl5N3O6 and a molecular weight of 675.78 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate
PubChem CID23318241
Molecular FormulaC28H24Cl5N3O6
Molecular Weight675.78 g/mol
Exact Mass673.01
IUPAC Name(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N(c1ccccc1)C(C)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C28H24Cl5N3O6/c1-15(35-28(40)41-14-17-9-5-3-6-10-17)27(39)36(18-11-7-4-8-12-18)16(2)26(38)34-13-19(37)42-25-23(32)21(30)20(29)22(31)24(25)33/h3-12,15-16H,13-14H2,1-2H3,(H,34,38)(H,35,40)
InChIKeyBSYQKVUYJHEBMM-UHFFFAOYSA-N
XLogP6.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
benzyl (2S)-5-[[(2R)-3-benzylsulfanyl-1-oxo-1-[[2-oxo-2-(2,3,4,5,6-pentachlorophenoxy)ethyl]amino]propan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 99653676
(2,3,4,5,6-pentachlorophenyl) 2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 96582473
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
(2,3,4,5,6-pentachlorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 98513238
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate (CID 23318241) is (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate is CC(NC(=O)OCc1ccccc1)C(=O)N(c1ccccc1)C(C)C(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate?
The InChIKey is BSYQKVUYJHEBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl5N3O6/c1-15(35-28(40)41-14-17-9-5-3-6-10-17)27(39)36(18-11-7-4-8-12-18)16(2)26(38)34-13-19(37)42-25-23(32)21(30)20(29)22(31)24(25)33/h3-12,15-16H,13-14H2,1-2H3,(H,34,38)(H,35,40).
What are the key properties of (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate?
(2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate has a molecular weight of 675.78 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) 2-[2-[N-[2-(phenylmethoxycarbonylamino)propanoyl]anilino]propanoylamino]acetate is sourced from PubChem (CID 23318241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).