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

C40H52N4O5 — CID 58419939

IUPAC(3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C40H52N4O5/c1-24-32-20-30(40(32,3)4)21-33(24)43-39(47)36-35(25(2)45)34(22-41)49-44(36)23-29-15-10-16-31(37(29)48-5)27-13-9-14-28(19-27)38(46)42-18-17-26-11-7-6-8-12-26/h6-16,19,24-25,30,32-36,45H,17-18,20-23,41H2,1-5H3,(H,42,46)(H,43,47)/t24-,25-,30?,32-,33-,34-,35+,36-/m0/s1
InChIKeyLBQSDMPUIDZWJL-HFKUEJRRSA-N
MW668.88 g/mol
LogP4.96
Rot. Bonds12

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

(3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419939) has the molecular formula C40H52N4O5 and a molecular weight of 668.88 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419939
Molecular FormulaC40H52N4O5
Molecular Weight668.88 g/mol
Exact Mass668.39
IUPAC Name(3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C40H52N4O5/c1-24-32-20-30(40(32,3)4)21-33(24)43-39(47)36-35(25(2)45)34(22-41)49-44(36)23-29-15-10-16-31(37(29)48-5)27-13-9-14-28(19-27)38(46)42-18-17-26-11-7-6-8-12-26/h6-16,19,24-25,30,32-36,45H,17-18,20-23,41H2,1-5H3,(H,42,46)(H,43,47)/t24-,25-,30?,32-,33-,34-,35+,36-/m0/s1
InChIKeyLBQSDMPUIDZWJL-HFKUEJRRSA-N
XLogP4.96
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,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,4S,5R)-2-[[3-[3-(dimethylamino)-5-(2-phenylethylcarbamoyl)phenyl]-2-methoxyphenyl]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 59724494
(3S,4R,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]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 88999467
(3S,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(2-methylpropylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-(1-hydroxyethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59725100
(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-1,3-benzodioxol-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419616
(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[7-(2-phenylethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 59724685
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58420011
(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 24950776
(3S,4S,5R)-2-[[3-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-ethoxyphenyl]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 59725143
(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-(4-methylpentyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419951
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-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 123864804
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[methyl(3-phenylpropanoyl)carbamoyl]phenyl]-2-methoxyphenyl]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 59724595
(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-(phenylmethoxycarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
CID 58419619

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419939) is (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,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)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2CC3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is LBQSDMPUIDZWJL-HFKUEJRRSA-N. The full InChI is InChI=1S/C40H52N4O5/c1-24-32-20-30(40(32,3)4)21-33(24)43-39(47)36-35(25(2)45)34(22-41)49-44(36)23-29-15-10-16-31(37(29)48-5)27-13-9-14-28(19-27)38(46)42-18-17-26-11-7-6-8-12-26/h6-16,19,24-25,30,32-36,45H,17-18,20-23,41H2,1-5H3,(H,42,46)(H,43,47)/t24-,25-,30?,32-,33-,34-,35+,36-/m0/s1.
What are the key properties of (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 668.88 g/mol, XLogP of 4.96, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(aminomethyl)-4-[(1S)-1-hydroxyethyl]-2-[[2-methoxy-3-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).