ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C26H30Cl2N2O6 — CID 158525493

IUPACethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)CNC(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C26H30Cl2N2O6/c1-5-35-24(33)21(12-11-18(31)15-29-25(34)36-26(2,3)4)30-23(32)22-19(27)13-17(14-20(22)28)16-9-7-6-8-10-16/h6-10,13-14,21H,5,11-12,15H2,1-4H3,(H,29,34)(H,30,32)/t21-/m0/s1
InChIKeyDOIHWOJFBASRKM-NRFANRHFSA-N
MW537.44 g/mol
LogP5.20
Rot. Bonds10

About ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 158525493) has the molecular formula C26H30Cl2N2O6 and a molecular weight of 537.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID158525493
Molecular FormulaC26H30Cl2N2O6
Molecular Weight537.44 g/mol
Exact Mass536.15
IUPAC Nameethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)[C@H](CCC(=O)CNC(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C26H30Cl2N2O6/c1-5-35-24(33)21(12-11-18(31)15-29-25(34)36-26(2,3)4)30-23(32)22-19(27)13-17(14-20(22)28)16-9-7-6-8-10-16/h6-10,13-14,21H,5,11-12,15H2,1-4H3,(H,29,34)(H,30,32)/t21-/m0/s1
InChIKeyDOIHWOJFBASRKM-NRFANRHFSA-N
XLogP5.20
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
CID 158525492
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
CID 157121603
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-(5,6-dihydro-4H-1,3-oxazin-2-ylmethyl)benzoyl]amino]-5-oxohexanoate
CID 158497937
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-(ethylamino)propanoate
CID 156753692
ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 71550707
(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid
CID 157035775
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159821664
benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
CID 156753661
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 158525493) is ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is CCOC(=O)[C@H](CCC(=O)CNC(=O)OC(C)(C)C)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl.
What is the InChIKey of ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is DOIHWOJFBASRKM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6/c1-5-35-24(33)21(12-11-18(31)15-29-25(34)36-26(2,3)4)30-23(32)22-19(27)13-17(14-20(22)28)16-9-7-6-8-10-16/h6-10,13-14,21H,5,11-12,15H2,1-4H3,(H,29,34)(H,30,32)/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 537.44 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 158525493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).