(3S,5R)-2-[[3-[3-(benzenesulfonamido)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

C33H43N3O6S — CID 88999337

IUPAC(3S,5R)-2-[[3-[3-(benzenesulfonamido)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
SMILESCC(O)C1[C@H](CO)ON(Cc2cccc(C#CCNS(=O)(=O)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C33H43N3O6S/c1-21-27-17-25(33(27,3)4)18-28(21)35-32(39)31-30(22(2)38)29(20-37)42-36(31)19-24-11-8-10-23(16-24)12-9-15-34-43(40,41)26-13-6-5-7-14-26/h5-8,10-11,13-14,16,21-22,25,27-31,34,37-38H,15,17-20H2,1-4H3,(H,35,39)/t21-,22?,25+,27-,28-,29-,30?,31-/m0/s1
InChIKeyJXRKRLLTEYCGOU-AMCPBWOPSA-N
MW609.79 g/mol
LogP2.68
Rot. Bonds9

About (3S,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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 88999337) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is (3S,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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 CID88999337
Molecular FormulaC33H43N3O6S
Molecular Weight609.79 g/mol
Exact Mass609.29
IUPAC Name(3S,5R)-2-[[3-[3-(benzenesulfonamido)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
SMILESCC(O)C1[C@H](CO)ON(Cc2cccc(C#CCNS(=O)(=O)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C33H43N3O6S/c1-21-27-17-25(33(27,3)4)18-28(21)35-32(39)31-30(22(2)38)29(20-37)42-36(31)19-24-11-8-10-23(16-24)12-9-15-34-43(40,41)26-13-6-5-7-14-26/h5-8,10-11,13-14,16,21-22,25,27-31,34,37-38H,15,17-20H2,1-4H3,(H,35,39)/t21-,22?,25+,27-,28-,29-,30?,31-/m0/s1
InChIKeyJXRKRLLTEYCGOU-AMCPBWOPSA-N
XLogP2.68
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.79
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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 88999337) is (3S,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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 CC(O)C1[C@H](CO)ON(Cc2cccc(C#CCNS(=O)(=O)c3ccccc3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,5R)-2-[[3-[3-(benzenesulfonamido)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 JXRKRLLTEYCGOU-AMCPBWOPSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-21-27-17-25(33(27,3)4)18-28(21)35-32(39)31-30(22(2)38)29(20-37)42-36(31)19-24-11-8-10-23(16-24)12-9-15-34-43(40,41)26-13-6-5-7-14-26/h5-8,10-11,13-14,16,21-22,25,27-31,34,37-38H,15,17-20H2,1-4H3,(H,35,39)/t21-,22?,25+,27-,28-,29-,30?,31-/m0/s1.
What are the key properties of (3S,5R)-2-[[3-[3-(benzenesulfonamido)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,5R)-2-[[3-[3-(benzenesulfonamido)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 609.79 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[[3-[3-(benzenesulfonamido)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 88999337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).