ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate

C30H33Cl2NO6 — CID 66843415

IUPACethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
SMILESCCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCC)cc2)c(OC)c1
InChIInChI=1S/C30H33Cl2NO6/c1-5-14-38-18-20-16-25(36-3)27(26(17-20)37-4)21-12-10-19(11-13-21)15-24(30(35)39-6-2)33-29(34)28-22(31)8-7-9-23(28)32/h7-13,16-17,24H,5-6,14-15,18H2,1-4H3,(H,33,34)/t24-/m0/s1
InChIKeyBXMLJHLZFMQUNZ-DEOSSOPVSA-N
MW574.50 g/mol
LogP6.51
Rot. Bonds13

About ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate

ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate (PubChem CID 66843415) has the molecular formula C30H33Cl2NO6 and a molecular weight of 574.50 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
PubChem CID66843415
Molecular FormulaC30H33Cl2NO6
Molecular Weight574.50 g/mol
Exact Mass573.17
IUPAC Nameethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
SMILESCCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCC)cc2)c(OC)c1
InChIInChI=1S/C30H33Cl2NO6/c1-5-14-38-18-20-16-25(36-3)27(26(17-20)37-4)21-12-10-19(11-13-21)15-24(30(35)39-6-2)33-29(34)28-22(31)8-7-9-23(28)32/h7-13,16-17,24H,5-6,14-15,18H2,1-4H3,(H,33,34)/t24-/m0/s1
InChIKeyBXMLJHLZFMQUNZ-DEOSSOPVSA-N
XLogP6.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate (CID 66843415) is ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate is CCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCC)cc2)c(OC)c1.
What is the InChIKey of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate?
The InChIKey is BXMLJHLZFMQUNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33Cl2NO6/c1-5-14-38-18-20-16-25(36-3)27(26(17-20)37-4)21-12-10-19(11-13-21)15-24(30(35)39-6-2)33-29(34)28-22(31)8-7-9-23(28)32/h7-13,16-17,24H,5-6,14-15,18H2,1-4H3,(H,33,34)/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate?
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate has a molecular weight of 574.50 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 66843415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).