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

C34H45N3O6S — CID 88999335

IUPAC(3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C#CCNS(=O)(=O)Cc3ccccc3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C34H45N3O6S/c1-22-28-17-27(34(28,3)4)18-29(22)36-33(40)32-31(23(2)39)30(20-38)43-37(32)19-26-13-8-12-24(16-26)14-9-15-35-44(41,42)21-25-10-6-5-7-11-25/h5-8,10-13,16,22-23,27-32,35,38-39H,15,17-21H2,1-4H3,(H,36,40)/t22-,23-,27+,28-,29-,30-,31+,32-/m0/s1
InChIKeyAMRYPWVBMFFBDV-ZMIXCXCRSA-N
MW623.82 g/mol
LogP2.82
Rot. Bonds10

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

(3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999335) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID88999335
Molecular FormulaC34H45N3O6S
Molecular Weight623.82 g/mol
Exact Mass623.30
IUPAC Name(3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C#CCNS(=O)(=O)Cc3ccccc3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C34H45N3O6S/c1-22-28-17-27(34(28,3)4)18-29(22)36-33(40)32-31(23(2)39)30(20-38)43-37(32)19-26-13-8-12-24(16-26)14-9-15-35-44(41,42)21-25-10-6-5-7-11-25/h5-8,10-13,16,22-23,27-32,35,38-39H,15,17-21H2,1-4H3,(H,36,40)/t22-,23-,27+,28-,29-,30-,31+,32-/m0/s1
InChIKeyAMRYPWVBMFFBDV-ZMIXCXCRSA-N
XLogP2.82
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.82
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999335) is (3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,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-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C#CCNS(=O)(=O)Cc3ccccc3)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is AMRYPWVBMFFBDV-ZMIXCXCRSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-22-28-17-27(34(28,3)4)18-29(22)36-33(40)32-31(23(2)39)30(20-38)43-37(32)19-26-13-8-12-24(16-26)14-9-15-35-44(41,42)21-25-10-6-5-7-11-25/h5-8,10-13,16,22-23,27-32,35,38-39H,15,17-21H2,1-4H3,(H,36,40)/t22-,23-,27+,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-(benzylsulfonylamino)prop-1-ynyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).