(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

C38H57N5O5 — CID 59725100

IUPAC(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
SMILESCOc1c(CN2O[C@@H](CN)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCC(C)C)cc(N(C)C)c1
InChIInChI=1S/C38H57N5O5/c1-21(2)19-40-36(45)26-13-25(14-28(15-26)42(7)8)29-12-10-11-24(35(29)47-9)20-43-34(33(23(4)44)32(18-39)48-43)37(46)41-31-17-27-16-30(22(31)3)38(27,5)6/h10-15,21-23,27,30-34,44H,16-20,39H2,1-9H3,(H,40,45)(H,41,46)/t22-,23?,27-,30-,31-,32-,33?,34-/m0/s1
InChIKeyQLPSKCFKPZIDQG-JCLORYNVSA-N
MW663.90 g/mol
LogP4.44
Rot. Bonds12

About (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

(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 (PubChem CID 59725100) has the molecular formula C38H57N5O5 and a molecular weight of 663.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59725100
Molecular FormulaC38H57N5O5
Molecular Weight663.90 g/mol
Exact Mass663.44
IUPAC Name(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
SMILESCOc1c(CN2O[C@@H](CN)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCC(C)C)cc(N(C)C)c1
InChIInChI=1S/C38H57N5O5/c1-21(2)19-40-36(45)26-13-25(14-28(15-26)42(7)8)29-12-10-11-24(35(29)47-9)20-43-34(33(23(4)44)32(18-39)48-43)37(46)41-31-17-27-16-30(22(31)3)38(27,5)6/h10-15,21-23,27,30-34,44H,16-20,39H2,1-9H3,(H,40,45)(H,41,46)/t22-,23?,27-,30-,31-,32-,33?,34-/m0/s1
InChIKeyQLPSKCFKPZIDQG-JCLORYNVSA-N
XLogP4.44
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.90
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(CN2O[C@@H](CN)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCC(C)C)cc(N(C)C)c1.
What is the InChIKey of (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?
The InChIKey is QLPSKCFKPZIDQG-JCLORYNVSA-N. The full InChI is InChI=1S/C38H57N5O5/c1-21(2)19-40-36(45)26-13-25(14-28(15-26)42(7)8)29-12-10-11-24(35(29)47-9)20-43-34(33(23(4)44)32(18-39)48-43)37(46)41-31-17-27-16-30(22(31)3)38(27,5)6/h10-15,21-23,27,30-34,44H,16-20,39H2,1-9H3,(H,40,45)(H,41,46)/t22-,23?,27-,30-,31-,32-,33?,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 663.90 g/mol, XLogP of 4.44, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59725100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).