methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate

C24H33N3O5 — CID 164666017

IUPACmethyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate
SMILESCOC(=O)[C@H](CCC[C@H](NC(C)=O)c1cc(C)c2ccccc2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O5/c1-15-14-21(26-18-11-8-7-10-17(15)18)19(25-16(2)28)12-9-13-20(22(29)31-6)27-23(30)32-24(3,4)5/h7-8,10-11,14,19-20H,9,12-13H2,1-6H3,(H,25,28)(H,27,30)/t19-,20-/m0/s1
InChIKeyUGAAWRCBZKUFGE-PMACEKPBSA-N
MW443.54 g/mol
LogP3.96
Rot. Bonds8

About methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate

methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate (PubChem CID 164666017) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate
PubChem CID164666017
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namemethyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate
SMILESCOC(=O)[C@H](CCC[C@H](NC(C)=O)c1cc(C)c2ccccc2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O5/c1-15-14-21(26-18-11-8-7-10-17(15)18)19(25-16(2)28)12-9-13-20(22(29)31-6)27-23(30)32-24(3,4)5/h7-8,10-11,14,19-20H,9,12-13H2,1-6H3,(H,25,28)(H,27,30)/t19-,20-/m0/s1
InChIKeyUGAAWRCBZKUFGE-PMACEKPBSA-N
XLogP3.96
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate?
The IUPAC name of methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate (CID 164666017) is methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate.
What is the SMILES notation for methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate?
The canonical SMILES for methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate is COC(=O)[C@H](CCC[C@H](NC(C)=O)c1cc(C)c2ccccc2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate?
The InChIKey is UGAAWRCBZKUFGE-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-15-14-21(26-18-11-8-7-10-17(15)18)19(25-16(2)28)12-9-13-20(22(29)31-6)27-23(30)32-24(3,4)5/h7-8,10-11,14,19-20H,9,12-13H2,1-6H3,(H,25,28)(H,27,30)/t19-,20-/m0/s1.
What are the key properties of methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate?
methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate has a molecular weight of 443.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate is sourced from PubChem (CID 164666017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).