(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

C39H60N4O4 — CID 58419951

IUPAC(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
SMILESCOc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CCCC(C)C)cc(N(C)C)c1
InChIInChI=1S/C39H60N4O4/c1-23(2)12-10-13-26-16-28(18-30(17-26)42(7)8)31-15-11-14-27(37(31)46-9)22-43-36(35(25(4)44)34(21-40)47-43)38(45)41-33-20-29-19-32(24(33)3)39(29,5)6/h11,14-18,23-25,29,32-36,44H,10,12-13,19-22,40H2,1-9H3,(H,41,45)/t24-,25-,29-,32-,33-,34-,35+,36-/m0/s1
InChIKeyYUIOKJAAKCAYDS-YZQHNCLSSA-N
MW648.93 g/mol
LogP6.03
Rot. Bonds13

About (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

(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 (PubChem CID 58419951) has the molecular formula C39H60N4O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58419951
Molecular FormulaC39H60N4O4
Molecular Weight648.93 g/mol
Exact Mass648.46
IUPAC Name(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
SMILESCOc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CCCC(C)C)cc(N(C)C)c1
InChIInChI=1S/C39H60N4O4/c1-23(2)12-10-13-26-16-28(18-30(17-26)42(7)8)31-15-11-14-27(37(31)46-9)22-43-36(35(25(4)44)34(21-40)47-43)38(45)41-33-20-29-19-32(24(33)3)39(29,5)6/h11,14-18,23-25,29,32-36,44H,10,12-13,19-22,40H2,1-9H3,(H,41,45)/t24-,25-,29-,32-,33-,34-,35+,36-/m0/s1
InChIKeyYUIOKJAAKCAYDS-YZQHNCLSSA-N
XLogP6.03
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CCCC(C)C)cc(N(C)C)c1.
What is the InChIKey of (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?
The InChIKey is YUIOKJAAKCAYDS-YZQHNCLSSA-N. The full InChI is InChI=1S/C39H60N4O4/c1-23(2)12-10-13-26-16-28(18-30(17-26)42(7)8)31-15-11-14-27(37(31)46-9)22-43-36(35(25(4)44)34(21-40)47-43)38(45)41-33-20-29-19-32(24(33)3)39(29,5)6/h11,14-18,23-25,29,32-36,44H,10,12-13,19-22,40H2,1-9H3,(H,41,45)/t24-,25-,29-,32-,33-,34-,35+,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 648.93 g/mol, XLogP of 6.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58419951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).