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

C37H55N5O5 — CID 59724579

IUPAC(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCCNC[C@@H]1ON(Cc2cccc(-c3cc(C(=O)NC)cc(N(C)C)c3)c2OC)[C@H](C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O
InChIInChI=1S/C37H55N5O5/c1-10-39-19-31-32(22(3)43)33(36(45)40-30-18-26-17-29(21(30)2)37(26,4)5)42(47-31)20-23-12-11-13-28(34(23)46-9)24-14-25(35(44)38-6)16-27(15-24)41(7)8/h11-16,21-22,26,29-33,39,43H,10,17-20H2,1-9H3,(H,38,44)(H,40,45)/t21-,22-,26-,29+,30-,31-,32+,33-/m0/s1
InChIKeyWGLRTDSVLLGLQU-LGZCTQGGSA-N
MW649.88 g/mol
LogP4.07
Rot. Bonds12

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59724579) has the molecular formula C37H55N5O5 and a molecular weight of 649.88 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,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-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID59724579
Molecular FormulaC37H55N5O5
Molecular Weight649.88 g/mol
Exact Mass649.42
IUPAC Name(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCCNC[C@@H]1ON(Cc2cccc(-c3cc(C(=O)NC)cc(N(C)C)c3)c2OC)[C@H](C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O
InChIInChI=1S/C37H55N5O5/c1-10-39-19-31-32(22(3)43)33(36(45)40-30-18-26-17-29(21(30)2)37(26,4)5)42(47-31)20-23-12-11-13-28(34(23)46-9)24-14-25(35(44)38-6)16-27(15-24)41(7)8/h11-16,21-22,26,29-33,39,43H,10,17-20H2,1-9H3,(H,38,44)(H,40,45)/t21-,22-,26-,29+,30-,31-,32+,33-/m0/s1
InChIKeyWGLRTDSVLLGLQU-LGZCTQGGSA-N
XLogP4.07
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.88
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,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,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,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-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59724579) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,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,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,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-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CCNC[C@@H]1ON(Cc2cccc(-c3cc(C(=O)NC)cc(N(C)C)c3)c2OC)[C@H](C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is WGLRTDSVLLGLQU-LGZCTQGGSA-N. The full InChI is InChI=1S/C37H55N5O5/c1-10-39-19-31-32(22(3)43)33(36(45)40-30-18-26-17-29(21(30)2)37(26,4)5)42(47-31)20-23-12-11-13-28(34(23)46-9)24-14-25(35(44)38-6)16-27(15-24)41(7)8/h11-16,21-22,26,29-33,39,43H,10,17-20H2,1-9H3,(H,38,44)(H,40,45)/t21-,22-,26-,29+,30-,31-,32+,33-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 649.88 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-5-(ethylaminomethyl)-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59724579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).