(3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

C31H37N3O6 — CID 11541224

IUPAC(3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccoc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C31H37N3O6/c1-22(36)29-28(20-35)40-34(30(29)31(38)32-15-7-16-33(2)26-10-4-3-5-11-26)19-24-9-6-8-23(18-24)12-13-27(37)25-14-17-39-21-25/h3-6,8-11,14,17-18,21-22,27-30,35-37H,7,15-16,19-20H2,1-2H3,(H,32,38)/t22-,27?,28-,29+,30-/m1/s1
InChIKeyQVLOZPNWQXYIQD-VVSBFQRXSA-N
MW547.65 g/mol
LogP2.48
Rot. Bonds11

About (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide

(3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11541224) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
PubChem CID11541224
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name(3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccoc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C31H37N3O6/c1-22(36)29-28(20-35)40-34(30(29)31(38)32-15-7-16-33(2)26-10-4-3-5-11-26)19-24-9-6-8-23(18-24)12-13-27(37)25-14-17-39-21-25/h3-6,8-11,14,17-18,21-22,27-30,35-37H,7,15-16,19-20H2,1-2H3,(H,32,38)/t22-,27?,28-,29+,30-/m1/s1
InChIKeyQVLOZPNWQXYIQD-VVSBFQRXSA-N
XLogP2.48
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide (CID 11541224) is (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is C[C@@H](O)[C@H]1[C@@H](CO)ON(Cc2cccc(C#CC(O)c3ccoc3)c2)[C@H]1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is QVLOZPNWQXYIQD-VVSBFQRXSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-22(36)29-28(20-35)40-34(30(29)31(38)32-15-7-16-33(2)26-10-4-3-5-11-26)19-24-9-6-8-23(18-24)12-13-27(37)25-14-17-39-21-25/h3-6,8-11,14,17-18,21-22,27-30,35-37H,7,15-16,19-20H2,1-2H3,(H,32,38)/t22-,27?,28-,29+,30-/m1/s1.
What are the key properties of (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide?
(3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[[3-[3-(furan-3-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]-4-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[3-(N-methylanilino)propyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11541224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).