methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate

C38H42N2O10S — CID 175074102

IUPACmethyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate
SMILESCOC(=O)C(C)c1cc(C(C)C(=O)OC)c(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccccc3)C(=O)OC)c3ccccc23)c(C(C)C(=O)OC)c1
InChIInChI=1S/C38H42N2O10S/c1-22(35(41)47-4)26-20-29(23(2)36(42)48-5)34(30(21-26)24(3)37(43)49-6)51(45,46)40-32-18-17-31(27-15-11-12-16-28(27)32)39-33(38(44)50-7)19-25-13-9-8-10-14-25/h8-18,20-24,33,39-40H,19H2,1-7H3/t22?,23?,24?,33-/m0/s1
InChIKeyBCSAULJSTSSGJK-AGWBWLEOSA-N
MW718.83 g/mol
LogP5.67
Rot. Bonds14

About methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate

methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate (PubChem CID 175074102) has the molecular formula C38H42N2O10S and a molecular weight of 718.83 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate
PubChem CID175074102
Molecular FormulaC38H42N2O10S
Molecular Weight718.83 g/mol
Exact Mass718.26
IUPAC Namemethyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate
SMILESCOC(=O)C(C)c1cc(C(C)C(=O)OC)c(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccccc3)C(=O)OC)c3ccccc23)c(C(C)C(=O)OC)c1
InChIInChI=1S/C38H42N2O10S/c1-22(35(41)47-4)26-20-29(23(2)36(42)48-5)34(30(21-26)24(3)37(43)49-6)51(45,46)40-32-18-17-31(27-15-11-12-16-28(27)32)39-33(38(44)50-7)19-25-13-9-8-10-14-25/h8-18,20-24,33,39-40H,19H2,1-7H3/t22?,23?,24?,33-/m0/s1
InChIKeyBCSAULJSTSSGJK-AGWBWLEOSA-N
XLogP5.67
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate (CID 175074102) is methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate is COC(=O)C(C)c1cc(C(C)C(=O)OC)c(S(=O)(=O)Nc2ccc(N[C@@H](Cc3ccccc3)C(=O)OC)c3ccccc23)c(C(C)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate?
The InChIKey is BCSAULJSTSSGJK-AGWBWLEOSA-N. The full InChI is InChI=1S/C38H42N2O10S/c1-22(35(41)47-4)26-20-29(23(2)36(42)48-5)34(30(21-26)24(3)37(43)49-6)51(45,46)40-32-18-17-31(27-15-11-12-16-28(27)32)39-33(38(44)50-7)19-25-13-9-8-10-14-25/h8-18,20-24,33,39-40H,19H2,1-7H3/t22?,23?,24?,33-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate has a molecular weight of 718.83 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[4-[[2,4,6-tris(1-methoxy-1-oxopropan-2-yl)phenyl]sulfonylamino]naphthalen-1-yl]amino]propanoate is sourced from PubChem (CID 175074102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).