(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate

C42H47N3O9 — CID 46878813

IUPAC(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
SMILESCOC(=O)COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C42H47N3O9/c1-44(40(49)35(25-31-15-20-33(46)21-16-31)43-38(47)24-19-29-11-7-5-8-12-29)36(26-32-17-22-34(52-3)23-18-32)41(50)45(2)37(27-30-13-9-6-10-14-30)42(51)54-28-39(48)53-4/h5-18,20-23,35-37,46H,19,24-28H2,1-4H3,(H,43,47)/t35-,36+,37+/m1/s1
InChIKeyKRYHCPPMARFERI-BOALQFNTSA-N
MW737.85 g/mol
LogP3.92
Rot. Bonds18

About (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate

(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 46878813) has the molecular formula C42H47N3O9 and a molecular weight of 737.85 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
PubChem CID46878813
Molecular FormulaC42H47N3O9
Molecular Weight737.85 g/mol
Exact Mass737.33
IUPAC Name(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate
SMILESCOC(=O)COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C42H47N3O9/c1-44(40(49)35(25-31-15-20-33(46)21-16-31)43-38(47)24-19-29-11-7-5-8-12-29)36(26-32-17-22-34(52-3)23-18-32)41(50)45(2)37(27-30-13-9-6-10-14-30)42(51)54-28-39(48)53-4/h5-18,20-23,35-37,46H,19,24-28H2,1-4H3,(H,43,47)/t35-,36+,37+/m1/s1
InChIKeyKRYHCPPMARFERI-BOALQFNTSA-N
XLogP3.92
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate (CID 46878813) is (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate is COC(=O)COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.
What is the InChIKey of (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is KRYHCPPMARFERI-BOALQFNTSA-N. The full InChI is InChI=1S/C42H47N3O9/c1-44(40(49)35(25-31-15-20-33(46)21-16-31)43-38(47)24-19-29-11-7-5-8-12-29)36(26-32-17-22-34(52-3)23-18-32)41(50)45(2)37(27-30-13-9-6-10-14-30)42(51)54-28-39(48)53-4/h5-18,20-23,35-37,46H,19,24-28H2,1-4H3,(H,43,47)/t35-,36+,37+/m1/s1.
What are the key properties of (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate?
(2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 737.85 g/mol, XLogP of 3.92, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) (2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 46878813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).