(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide

C35H58N4O4 — CID 163826645

IUPAC(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)CCC(C)(C)C)c2)[C@@H]1C(=O)N[C@H]1CC2C3[C@H](C2(C)C)[C@]31C
InChIInChI=1S/C35H58N4O4/c1-22(41)28-26(21-40)43-39(30(28)32(42)36-27-18-25-29-31(34(25,5)6)35(27,29)7)20-24-12-10-11-23(17-24)19-38(16-15-37(8)9)14-13-33(2,3)4/h10-12,17,22,25-31,40-41H,13-16,18-21H2,1-9H3,(H,36,42)/t22-,25?,26-,27-,28+,29?,30-,31+,35-/m0/s1
InChIKeyOABAQVSOKMSJRK-FBFRZBNESA-N
MW598.87 g/mol
LogP3.76
Rot. Bonds13

About (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 163826645) has the molecular formula C35H58N4O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID163826645
Molecular FormulaC35H58N4O4
Molecular Weight598.87 g/mol
Exact Mass598.45
IUPAC Name(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)CCC(C)(C)C)c2)[C@@H]1C(=O)N[C@H]1CC2C3[C@H](C2(C)C)[C@]31C
InChIInChI=1S/C35H58N4O4/c1-22(41)28-26(21-40)43-39(30(28)32(42)36-27-18-25-29-31(34(25,5)6)35(27,29)7)20-24-12-10-11-23(17-24)19-38(16-15-37(8)9)14-13-33(2,3)4/h10-12,17,22,25-31,40-41H,13-16,18-21H2,1-9H3,(H,36,42)/t22-,25?,26-,27-,28+,29?,30-,31+,35-/m0/s1
InChIKeyOABAQVSOKMSJRK-FBFRZBNESA-N
XLogP3.76
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.87
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]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-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 163826645) is (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(CN(CCN(C)C)CCC(C)(C)C)c2)[C@@H]1C(=O)N[C@H]1CC2C3[C@H](C2(C)C)[C@]31C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is OABAQVSOKMSJRK-FBFRZBNESA-N. The full InChI is InChI=1S/C35H58N4O4/c1-22(41)28-26(21-40)43-39(30(28)32(42)36-27-18-25-29-31(34(25,5)6)35(27,29)7)20-24-12-10-11-23(17-24)19-38(16-15-37(8)9)14-13-33(2,3)4/h10-12,17,22,25-31,40-41H,13-16,18-21H2,1-9H3,(H,36,42)/t22-,25?,26-,27-,28+,29?,30-,31+,35-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 598.87 g/mol, XLogP of 3.76, 13 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-(3,3-dimethylbutyl)amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(2S,3S,5S,7R)-2,6,6-trimethyl-3-tricyclo[3.2.0.02,7]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 163826645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).