methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate

C29H29N3O4S — CID 134941590

IUPACmethyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@H](C/C=C/c1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H29N3O4S/c1-36-29(33)28(31-21-23-13-6-3-7-14-23)25(18-8-15-22-11-4-2-5-12-22)32-37(34,35)26-19-9-16-24-17-10-20-30-27(24)26/h2-17,19-20,25,28,31-32H,18,21H2,1H3/b15-8+/t25-,28-/m0/s1
InChIKeyOVXUKVXIDVTHQC-ARQMLNAQSA-N
MW515.64 g/mol
LogP4.32
Rot. Bonds11

About methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate

methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate (PubChem CID 134941590) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate
PubChem CID134941590
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Namemethyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@H](C/C=C/c1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H29N3O4S/c1-36-29(33)28(31-21-23-13-6-3-7-14-23)25(18-8-15-22-11-4-2-5-12-22)32-37(34,35)26-19-9-16-24-17-10-20-30-27(24)26/h2-17,19-20,25,28,31-32H,18,21H2,1H3/b15-8+/t25-,28-/m0/s1
InChIKeyOVXUKVXIDVTHQC-ARQMLNAQSA-N
XLogP4.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate?
The IUPAC name of methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate (CID 134941590) is methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate.
What is the SMILES notation for methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate?
The canonical SMILES for methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate is COC(=O)[C@@H](NCc1ccccc1)[C@H](C/C=C/c1ccccc1)NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate?
The InChIKey is OVXUKVXIDVTHQC-ARQMLNAQSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-36-29(33)28(31-21-23-13-6-3-7-14-23)25(18-8-15-22-11-4-2-5-12-22)32-37(34,35)26-19-9-16-24-17-10-20-30-27(24)26/h2-17,19-20,25,28,31-32H,18,21H2,1H3/b15-8+/t25-,28-/m0/s1.
What are the key properties of methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate?
methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate has a molecular weight of 515.64 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3S)-2-(benzylamino)-6-phenyl-3-(quinolin-8-ylsulfonylamino)hex-5-enoate is sourced from PubChem (CID 134941590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).