(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

C36H41N5O6S — CID 11534828

IUPAC(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CCNS(=O)(=O)c3cccc4cccnc34)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C36H41N5O6S/c1-26(43)33-31(25-42)47-41(35(33)36(44)38-20-10-22-40(2)30-16-4-3-5-17-30)24-28-12-6-11-27(23-28)13-8-21-39-48(45,46)32-18-7-14-29-15-9-19-37-34(29)32/h3-7,9,11-12,14-19,23,26,31,33,35,39,42-43H,10,20-22,24-25H2,1-2H3,(H,38,44)/t26-,31-,33+,35-/m1/s1
InChIKeyVKDHYPPBZNKYOA-PGPUYOPRSA-N
MW671.82 g/mol
LogP2.68
Rot. Bonds13

About (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11534828) has the molecular formula C36H41N5O6S and a molecular weight of 671.82 g/mol. Its IUPAC name is (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
PubChem CID11534828
Molecular FormulaC36H41N5O6S
Molecular Weight671.82 g/mol
Exact Mass671.28
IUPAC Name(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CCNS(=O)(=O)c3cccc4cccnc34)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C36H41N5O6S/c1-26(43)33-31(25-42)47-41(35(33)36(44)38-20-10-22-40(2)30-16-4-3-5-17-30)24-28-12-6-11-27(23-28)13-8-21-39-48(45,46)32-18-7-14-29-15-9-19-37-34(29)32/h3-7,9,11-12,14-19,23,26,31,33,35,39,42-43H,10,20-22,24-25H2,1-2H3,(H,38,44)/t26-,31-,33+,35-/m1/s1
InChIKeyVKDHYPPBZNKYOA-PGPUYOPRSA-N
XLogP2.68
TPSA144.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide (CID 11534828) is (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CCNS(=O)(=O)c3cccc4cccnc34)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is VKDHYPPBZNKYOA-PGPUYOPRSA-N. The full InChI is InChI=1S/C36H41N5O6S/c1-26(43)33-31(25-42)47-41(35(33)36(44)38-20-10-22-40(2)30-16-4-3-5-17-30)24-28-12-6-11-27(23-28)13-8-21-39-48(45,46)32-18-7-14-29-15-9-19-37-34(29)32/h3-7,9,11-12,14-19,23,26,31,33,35,39,42-43H,10,20-22,24-25H2,1-2H3,(H,38,44)/t26-,31-,33+,35-/m1/s1.
What are the key properties of (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide?
(3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 2.68, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-2-[[3-[3-(quinolin-8-ylsulfonylamino)prop-1-ynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11534828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).