(3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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

C46H71N5O6 — CID 59560737

IUPAC(3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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
SMILESCC(C)C[C@@H](CN1CCCC1)N(Cc1cccc(CN2O[C@@H](CO)[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)c1)Cc1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C46H71N5O6/c1-30(2)20-37(27-49-18-11-12-19-49)50(26-35-16-9-10-17-40(35)56-29-42(54)48(7)8)24-33-14-13-15-34(21-33)25-51-44(43(32(4)53)41(28-52)57-51)45(55)47-39-23-36-22-38(31(39)3)46(36,5)6/h9-10,13-17,21,30-32,36-39,41,43-44,52-53H,11-12,18-20,22-29H2,1-8H3,(H,47,55)/t31-,32-,36-,37-,38+,39-,41-,43+,44-/m0/s1
InChIKeyPSGVZBBKGPJDLK-POJDXKSQSA-N
MW790.10 g/mol
LogP5.33
Rot. Bonds18

About (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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

(3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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 (PubChem CID 59560737) has the molecular formula C46H71N5O6 and a molecular weight of 790.10 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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
PubChem CID59560737
Molecular FormulaC46H71N5O6
Molecular Weight790.10 g/mol
Exact Mass789.54
IUPAC Name(3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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
SMILESCC(C)C[C@@H](CN1CCCC1)N(Cc1cccc(CN2O[C@@H](CO)[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)c1)Cc1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C46H71N5O6/c1-30(2)20-37(27-49-18-11-12-19-49)50(26-35-16-9-10-17-40(35)56-29-42(54)48(7)8)24-33-14-13-15-34(21-33)25-51-44(43(32(4)53)41(28-52)57-51)45(55)47-39-23-36-22-38(31(39)3)46(36,5)6/h9-10,13-17,21,30-32,36-39,41,43-44,52-53H,11-12,18-20,22-29H2,1-8H3,(H,47,55)/t31-,32-,36-,37-,38+,39-,41-,43+,44-/m0/s1
InChIKeyPSGVZBBKGPJDLK-POJDXKSQSA-N
XLogP5.33
TPSA118.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.10
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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?
The IUPAC name of (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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 59560737) is (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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?
The canonical SMILES for (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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 is CC(C)C[C@@H](CN1CCCC1)N(Cc1cccc(CN2O[C@@H](CO)[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)c1)Cc1ccccc1OCC(=O)N(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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?
The InChIKey is PSGVZBBKGPJDLK-POJDXKSQSA-N. The full InChI is InChI=1S/C46H71N5O6/c1-30(2)20-37(27-49-18-11-12-19-49)50(26-35-16-9-10-17-40(35)56-29-42(54)48(7)8)24-33-14-13-15-34(21-33)25-51-44(43(32(4)53)41(28-52)57-51)45(55)47-39-23-36-22-38(31(39)3)46(36,5)6/h9-10,13-17,21,30-32,36-39,41,43-44,52-53H,11-12,18-20,22-29H2,1-8H3,(H,47,55)/t31-,32-,36-,37-,38+,39-,41-,43+,44-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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?
(3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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 has a molecular weight of 790.10 g/mol, XLogP of 5.33, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]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 is sourced from PubChem (CID 59560737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).