methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

C39H41N3O8S — CID 11239498

IUPACmethyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C39H41N3O8S/c1-49-38(47)32(21-22-51-3)40-37(46)33(23-25-11-5-4-6-12-25)41-35(44)30-15-9-7-13-28(30)29-14-8-10-16-31(29)36(45)42-34(39(48)50-2)24-26-17-19-27(43)20-18-26/h4-20,32-34,43H,21-24H2,1-3H3,(H,40,46)(H,41,44)(H,42,45)/t32-,33-,34-/m0/s1
InChIKeyVMWHESNORIZKIJ-AFEGWXKPSA-N
MW711.84 g/mol
LogP4.33
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 11239498) has the molecular formula C39H41N3O8S and a molecular weight of 711.84 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID11239498
Molecular FormulaC39H41N3O8S
Molecular Weight711.84 g/mol
Exact Mass711.26
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C39H41N3O8S/c1-49-38(47)32(21-22-51-3)40-37(46)33(23-25-11-5-4-6-12-25)41-35(44)30-15-9-7-13-28(30)29-14-8-10-16-31(29)36(45)42-34(39(48)50-2)24-26-17-19-27(43)20-18-26/h4-20,32-34,43H,21-24H2,1-3H3,(H,40,46)(H,41,44)(H,42,45)/t32-,33-,34-/m0/s1
InChIKeyVMWHESNORIZKIJ-AFEGWXKPSA-N
XLogP4.33
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.84
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 11239498) is methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is VMWHESNORIZKIJ-AFEGWXKPSA-N. The full InChI is InChI=1S/C39H41N3O8S/c1-49-38(47)32(21-22-51-3)40-37(46)33(23-25-11-5-4-6-12-25)41-35(44)30-15-9-7-13-28(30)29-14-8-10-16-31(29)36(45)42-34(39(48)50-2)24-26-17-19-27(43)20-18-26/h4-20,32-34,43H,21-24H2,1-3H3,(H,40,46)(H,41,44)(H,42,45)/t32-,33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 711.84 g/mol, XLogP of 4.33, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11239498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).