(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C48H73N5O7 — CID 59560732

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)N1CCOCC1
InChIInChI=1S/C48H73N5O7/c1-32(2)22-39(29-50-16-9-10-17-50)52(28-37-14-7-8-15-42(37)59-31-44(56)51-18-20-58-21-19-51)26-35-12-11-13-36(23-35)27-53-46(45(34(4)55)43(30-54)60-53)47(57)49-41-25-38-24-40(33(41)3)48(38,5)6/h7-8,11-15,23,32-34,38-41,43,45-46,54-55H,9-10,16-22,24-31H2,1-6H3,(H,49,57)/t33-,34-,38-,39-,40+,41-,43-,45+,46-/m0/s1
InChIKeyDCHKEYOPFSGEBZ-NXKILRNWSA-N
MW832.14 g/mol
LogP5.10
Rot. Bonds18

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59560732) has the molecular formula C48H73N5O7 and a molecular weight of 832.14 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID59560732
Molecular FormulaC48H73N5O7
Molecular Weight832.14 g/mol
Exact Mass831.55
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)N1CCOCC1
InChIInChI=1S/C48H73N5O7/c1-32(2)22-39(29-50-16-9-10-17-50)52(28-37-14-7-8-15-42(37)59-31-44(56)51-18-20-58-21-19-51)26-35-12-11-13-36(23-35)27-53-46(45(34(4)55)43(30-54)60-53)47(57)49-41-25-38-24-40(33(41)3)48(38,5)6/h7-8,11-15,23,32-34,38-41,43,45-46,54-55H,9-10,16-22,24-31H2,1-6H3,(H,49,57)/t33-,34-,38-,39-,40+,41-,43-,45+,46-/m0/s1
InChIKeyDCHKEYOPFSGEBZ-NXKILRNWSA-N
XLogP5.10
TPSA127.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.14
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59560732) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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)N1CCOCC1.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is DCHKEYOPFSGEBZ-NXKILRNWSA-N. The full InChI is InChI=1S/C48H73N5O7/c1-32(2)22-39(29-50-16-9-10-17-50)52(28-37-14-7-8-15-42(37)59-31-44(56)51-18-20-58-21-19-51)26-35-12-11-13-36(23-35)27-53-46(45(34(4)55)43(30-54)60-53)47(57)49-41-25-38-24-40(33(41)3)48(38,5)6/h7-8,11-15,23,32-34,38-41,43,45-46,54-55H,9-10,16-22,24-31H2,1-6H3,(H,49,57)/t33-,34-,38-,39-,40+,41-,43-,45+,46-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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 832.14 g/mol, XLogP of 5.10, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-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 59560732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).