ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate

C26H32Cl2N2O7 — CID 71550707

IUPACethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
SMILESCCOC(=O)C(O)C(O)C(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32Cl2N2O7/c1-5-36-24(34)23(33)22(32)20(30-21(31)14-29-25(35)37-26(2,3)4)10-15-6-8-16(9-7-15)17-11-18(27)13-19(28)12-17/h6-9,11-13,20,22-23,32-33H,5,10,14H2,1-4H3,(H,29,35)(H,30,31)
InChIKeyWNGMROMLYMDDGH-UHFFFAOYSA-N
MW555.46 g/mol
LogP3.50
Rot. Bonds10

About ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate

ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate (PubChem CID 71550707) has the molecular formula C26H32Cl2N2O7 and a molecular weight of 555.46 g/mol. Its IUPAC name is ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
PubChem CID71550707
Molecular FormulaC26H32Cl2N2O7
Molecular Weight555.46 g/mol
Exact Mass554.16
IUPAC Nameethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
SMILESCCOC(=O)C(O)C(O)C(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32Cl2N2O7/c1-5-36-24(34)23(33)22(32)20(30-21(31)14-29-25(35)37-26(2,3)4)10-15-6-8-16(9-7-15)17-11-18(27)13-19(28)12-17/h6-9,11-13,20,22-23,32-33H,5,10,14H2,1-4H3,(H,29,35)(H,30,31)
InChIKeyWNGMROMLYMDDGH-UHFFFAOYSA-N
XLogP3.50
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate with MolForge

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Related Compounds

ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
CID 71550851
ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
CID 155812032
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158767024
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 158525493
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl 3-(3-methoxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 66582630
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate?
The IUPAC name of ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate (CID 71550707) is ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate is CCOC(=O)C(O)C(O)C(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate?
The InChIKey is WNGMROMLYMDDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O7/c1-5-36-24(34)23(33)22(32)20(30-21(31)14-29-25(35)37-26(2,3)4)10-15-6-8-16(9-7-15)17-11-18(27)13-19(28)12-17/h6-9,11-13,20,22-23,32-33H,5,10,14H2,1-4H3,(H,29,35)(H,30,31).
What are the key properties of ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate?
ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate has a molecular weight of 555.46 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate is sourced from PubChem (CID 71550707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).