(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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine

C96H148N10O15 — CID 159924782

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine
SMILESC1COCCN1.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.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)O
InChIInChI=1S/C48H73N5O7.C44H66N4O7.C4H9NO/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;1-28(2)18-35(25-46-16-9-10-17-46)47(24-33-14-7-8-15-38(33)54-27-40(51)52)22-31-12-11-13-32(19-31)23-48-42(41(30(4)50)39(26-49)55-48)43(53)45-37-21-34-20-36(29(37)3)44(34,5)6;1-3-6-4-2-5-1/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);7-8,11-15,19,28-30,34-37,39,41-42,49-50H,9-10,16-18,20-27H2,1-6H3,(H,45,53)(H,51,52);5H,1-4H2/t33-,34-,38+,39-,40-,41-,43-,45+,46-;29-,30-,34+,35-,36-,37-,39-,41+,42-;/m00./s1
InChIKeyNYWHKRTUEPJYKE-HAGAKMQOSA-N
MW1682.29 g/mol
LogP10.03
Rot. Bonds36

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine

(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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine (PubChem CID 159924782) has the molecular formula C96H148N10O15 and a molecular weight of 1682.29 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine.

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine
PubChem CID159924782
Molecular FormulaC96H148N10O15
Molecular Weight1682.29 g/mol
Exact Mass1681.11
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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine
SMILESC1COCCN1.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.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)O
InChIInChI=1S/C48H73N5O7.C44H66N4O7.C4H9NO/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;1-28(2)18-35(25-46-16-9-10-17-46)47(24-33-14-7-8-15-38(33)54-27-40(51)52)22-31-12-11-13-32(19-31)23-48-42(41(30(4)50)39(26-49)55-48)43(53)45-37-21-34-20-36(29(37)3)44(34,5)6;1-3-6-4-2-5-1/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);7-8,11-15,19,28-30,34-37,39,41-42,49-50H,9-10,16-18,20-27H2,1-6H3,(H,45,53)(H,51,52);5H,1-4H2/t33-,34-,38+,39-,40-,41-,43-,45+,46-;29-,30-,34+,35-,36-,37-,39-,41+,42-;/m00./s1
InChIKeyNYWHKRTUEPJYKE-HAGAKMQOSA-N
XLogP10.03
TPSA283.58 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.29
LogP ≤ 510.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine with MolForge

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Related Compounds

CID 159962475
CID 159962475
CID 59560715
CID 59560715
CID 59560719
CID 59560719
CID 59560722
CID 59560722
CID 59560723
CID 59560723
CID 59560732
CID 59560732
CID 59560737
CID 59560737
CID 59560747
CID 59560747
CID 59560757
CID 59560757
CID 66612690
CID 66612690
CID 66613155
CID 66613155
CID 68311367
CID 68311367

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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine?
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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine (CID 159924782) 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine.
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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine?
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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine is C1COCCN1.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.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)O.
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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine?
The InChIKey is NYWHKRTUEPJYKE-HAGAKMQOSA-N. The full InChI is InChI=1S/C48H73N5O7.C44H66N4O7.C4H9NO/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;1-28(2)18-35(25-46-16-9-10-17-46)47(24-33-14-7-8-15-38(33)54-27-40(51)52)22-31-12-11-13-32(19-31)23-48-42(41(30(4)50)39(26-49)55-48)43(53)45-37-21-34-20-36(29(37)3)44(34,5)6;1-3-6-4-2-5-1/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);7-8,11-15,19,28-30,34-37,39,41-42,49-50H,9-10,16-18,20-27H2,1-6H3,(H,45,53)(H,51,52);5H,1-4H2/t33-,34-,38+,39-,40-,41-,43-,45+,46-;29-,30-,34+,35-,36-,37-,39-,41+,42-;/m00./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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine?
(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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine has a molecular weight of 1682.29 g/mol, XLogP of 10.03, 36 rotatable bonds, 8 hydrogen bond donors, and 21 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-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid;morpholine is sourced from PubChem (CID 159924782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).