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

C34H48N4O5 — CID 58597758

IUPAC(3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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(-c3ccc(NC(=O)CN(C)C)cc3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C34H48N4O5/c1-20-27-15-25(34(27,3)4)16-28(20)36-33(42)32-31(21(2)40)29(19-39)43-38(32)17-22-8-7-9-24(14-22)23-10-12-26(13-11-23)35-30(41)18-37(5)6/h7-14,20-21,25,27-29,31-32,39-40H,15-19H2,1-6H3,(H,35,41)(H,36,42)/t20-,21-,25-,27+,28?,29-,31+,32-/m0/s1
InChIKeyMKLXVDVGSWOHCC-QGUXFNSJSA-N
MW592.78 g/mol
LogP3.51
Rot. Bonds10

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

(3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58597758) has the molecular formula C34H48N4O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58597758
Molecular FormulaC34H48N4O5
Molecular Weight592.78 g/mol
Exact Mass592.36
IUPAC Name(3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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(-c3ccc(NC(=O)CN(C)C)cc3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C34H48N4O5/c1-20-27-15-25(34(27,3)4)16-28(20)36-33(42)32-31(21(2)40)29(19-39)43-38(32)17-22-8-7-9-24(14-22)23-10-12-26(13-11-23)35-30(41)18-37(5)6/h7-14,20-21,25,27-29,31-32,39-40H,15-19H2,1-6H3,(H,35,41)(H,36,42)/t20-,21-,25-,27+,28?,29-,31+,32-/m0/s1
InChIKeyMKLXVDVGSWOHCC-QGUXFNSJSA-N
XLogP3.51
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.78
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58597758) is (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-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(-c3ccc(NC(=O)CN(C)C)cc3)c2)[C@@H]1C(=O)NC1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is MKLXVDVGSWOHCC-QGUXFNSJSA-N. The full InChI is InChI=1S/C34H48N4O5/c1-20-27-15-25(34(27,3)4)16-28(20)36-33(42)32-31(21(2)40)29(19-39)43-38(32)17-22-8-7-9-24(14-22)23-10-12-26(13-11-23)35-30(41)18-37(5)6/h7-14,20-21,25,27-29,31-32,39-40H,15-19H2,1-6H3,(H,35,41)(H,36,42)/t20-,21-,25-,27+,28?,29-,31+,32-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 592.78 g/mol, XLogP of 3.51, 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-[4-[[2-(dimethylamino)acetyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58597758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).