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

C37H56N4O4 — CID 11563513

IUPAC(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-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(CN(CCc3ccccc3)CCN(C)C)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C
InChIInChI=1S/C37H56N4O4/c1-25-31-20-30(37(31,3)4)21-32(25)38-36(44)35-34(26(2)43)33(24-42)45-41(35)23-29-14-10-13-28(19-29)22-40(18-17-39(5)6)16-15-27-11-8-7-9-12-27/h7-14,19,25-26,30-35,42-43H,15-18,20-24H2,1-6H3,(H,38,44)/t25-,26+,30?,31?,32+,33+,34-,35+/m1/s1
InChIKeyRQDZUDCKJRTNLN-RRJNDPJXSA-N
MW620.88 g/mol
LogP3.95
Rot. Bonds14

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

(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11563513) has the molecular formula C37H56N4O4 and a molecular weight of 620.88 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID11563513
Molecular FormulaC37H56N4O4
Molecular Weight620.88 g/mol
Exact Mass620.43
IUPAC Name(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-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(CN(CCc3ccccc3)CCN(C)C)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C
InChIInChI=1S/C37H56N4O4/c1-25-31-20-30(37(31,3)4)21-32(25)38-36(44)35-34(26(2)43)33(24-42)45-41(35)23-29-14-10-13-28(19-29)22-40(18-17-39(5)6)16-15-27-11-8-7-9-12-27/h7-14,19,25-26,30-35,42-43H,15-18,20-24H2,1-6H3,(H,38,44)/t25-,26+,30?,31?,32+,33+,34-,35+/m1/s1
InChIKeyRQDZUDCKJRTNLN-RRJNDPJXSA-N
XLogP3.95
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.88
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S,4R,5R)-2-[[3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 88999480
(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]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 66613162
(3S,4R,5R)-2-[[3-[[benzyl-[(2S)-1-(dimethylamino)pentan-2-yl]amino]methyl]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 89002071
(3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 89006537
(3S,4R,5R)-2-[(3-aminophenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 163452205
(5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[(3-iodophenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 163929420
(3S,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58598182
(3S,4R,5R)-2-[(3-formylphenyl)methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560736
(3S,4R,5R)-2-[[3-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58598067
(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(3-methylphenyl)methyl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58329902
2-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]benzoic acid
CID 88999389
(3S,4R,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-(thiophen-2-ylmethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59560750

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 11563513) is (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-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-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-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(CN(CCc3ccccc3)CCN(C)C)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is RQDZUDCKJRTNLN-RRJNDPJXSA-N. The full InChI is InChI=1S/C37H56N4O4/c1-25-31-20-30(37(31,3)4)21-32(25)38-36(44)35-34(26(2)43)33(24-42)45-41(35)23-29-14-10-13-28(19-29)22-40(18-17-39(5)6)16-15-27-11-8-7-9-12-27/h7-14,19,25-26,30-35,42-43H,15-18,20-24H2,1-6H3,(H,38,44)/t25-,26+,30?,31?,32+,33+,34-,35+/m1/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 620.88 g/mol, XLogP of 3.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(2-phenylethyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11563513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).