(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C34H43N3O5 — CID 58597900

IUPAC(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CCNC(=O)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C
InChIInChI=1S/C34H43N3O5/c1-21-27-17-26(34(27,3)4)18-28(21)36-33(41)31-30(22(2)39)29(20-38)42-37(31)19-24-11-8-10-23(16-24)12-9-15-35-32(40)25-13-6-5-7-14-25/h5-8,10-11,13-14,16,21-22,26-31,38-39H,15,17-20H2,1-4H3,(H,35,40)(H,36,41)/t21-,22-,26+,27?,28-,29-,30+,31-/m0/s1
InChIKeyQZYIKULXLYKFSY-TXGGLVNJSA-N
MW573.73 g/mol
LogP3.13
Rot. Bonds8

About (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58597900) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58597900
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CCNC(=O)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C
InChIInChI=1S/C34H43N3O5/c1-21-27-17-26(34(27,3)4)18-28(21)36-33(41)31-30(22(2)39)29(20-38)42-37(31)19-24-11-8-10-23(16-24)12-9-15-35-32(40)25-13-6-5-7-14-25/h5-8,10-11,13-14,16,21-22,26-31,38-39H,15,17-20H2,1-4H3,(H,35,40)(H,36,41)/t21-,22-,26+,27?,28-,29-,30+,31-/m0/s1
InChIKeyQZYIKULXLYKFSY-TXGGLVNJSA-N
XLogP3.13
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.73
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58597900) is (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CCNC(=O)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2CC([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is QZYIKULXLYKFSY-TXGGLVNJSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-21-27-17-26(34(27,3)4)18-28(21)36-33(41)31-30(22(2)39)29(20-38)42-37(31)19-24-11-8-10-23(16-24)12-9-15-35-32(40)25-13-6-5-7-14-25/h5-8,10-11,13-14,16,21-22,26-31,38-39H,15,17-20H2,1-4H3,(H,35,40)(H,36,41)/t21-,22-,26+,27?,28-,29-,30+,31-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 573.73 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-(3-benzamidoprop-1-ynyl)phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58597900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).