methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride

C31H39Cl2N3O5S — CID 71515109

IUPACmethyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
SMILESCOC(=O)[C@H](CCN(C)C)N(C)C(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C.Cl
InChIInChI=1S/C31H38ClN3O5S.ClH/c1-19-17-28(20(2)16-26(19)32)41(38,39)33-25-11-9-10-23(18-25)24-14-21(3)29(22(4)15-24)30(36)35(7)27(31(37)40-8)12-13-34(5)6;/h9-11,14-18,27,33H,12-13H2,1-8H3;1H/t27-;/m0./s1
InChIKeyDIOGMFDADJNXHC-YCBFMBTMSA-N
MW636.64 g/mol
LogP6.03
Rot. Bonds10

About methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride

methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride (PubChem CID 71515109) has the molecular formula C31H39Cl2N3O5S and a molecular weight of 636.64 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
PubChem CID71515109
Molecular FormulaC31H39Cl2N3O5S
Molecular Weight636.64 g/mol
Exact Mass635.20
IUPAC Namemethyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
SMILESCOC(=O)[C@H](CCN(C)C)N(C)C(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C.Cl
InChIInChI=1S/C31H38ClN3O5S.ClH/c1-19-17-28(20(2)16-26(19)32)41(38,39)33-25-11-9-10-23(18-25)24-14-21(3)29(22(4)15-24)30(36)35(7)27(31(37)40-8)12-13-34(5)6;/h9-11,14-18,27,33H,12-13H2,1-8H3;1H/t27-;/m0./s1
InChIKeyDIOGMFDADJNXHC-YCBFMBTMSA-N
XLogP6.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride 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 methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride (CID 71515109) is methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride is COC(=O)[C@H](CCN(C)C)N(C)C(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C.Cl.
What is the InChIKey of methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride?
The InChIKey is DIOGMFDADJNXHC-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H38ClN3O5S.ClH/c1-19-17-28(20(2)16-26(19)32)41(38,39)33-25-11-9-10-23(18-25)24-14-21(3)29(22(4)15-24)30(36)35(7)27(31(37)40-8)12-13-34(5)6;/h9-11,14-18,27,33H,12-13H2,1-8H3;1H/t27-;/m0./s1.
What are the key properties of methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride?
methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride has a molecular weight of 636.64 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride is sourced from PubChem (CID 71515109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).