(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C40H55N3O5 — CID 89268930

IUPAC(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC=C/C(=C\C(=C)NCCCc1ccccc1)c1cccc(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)c1OC
InChIInChI=1S/C40H55N3O5/c1-8-29(20-25(2)41-19-13-16-28-14-10-9-11-15-28)32-18-12-17-30(38(32)47-7)23-43-37(36(27(4)45)35(24-44)48-43)39(46)42-34-22-31-21-33(26(34)3)40(31,5)6/h8-12,14-15,17-18,20,26-27,31,33-37,41,44-45H,1-2,13,16,19,21-24H2,3-7H3,(H,42,46)/b29-20+/t26-,27-,31+,33-,34-,35-,36-,37-/m0/s1
InChIKeySXEBGAXKKSKOHV-UUGGLDIMSA-N
MW657.90 g/mol
LogP5.66
Rot. Bonds15

About (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89268930) has the molecular formula C40H55N3O5 and a molecular weight of 657.90 g/mol. Its IUPAC name is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID89268930
Molecular FormulaC40H55N3O5
Molecular Weight657.90 g/mol
Exact Mass657.41
IUPAC Name(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC=C/C(=C\C(=C)NCCCc1ccccc1)c1cccc(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)c1OC
InChIInChI=1S/C40H55N3O5/c1-8-29(20-25(2)41-19-13-16-28-14-10-9-11-15-28)32-18-12-17-30(38(32)47-7)23-43-37(36(27(4)45)35(24-44)48-43)39(46)42-34-22-31-21-33(26(34)3)40(31,5)6/h8-12,14-15,17-18,20,26-27,31,33-37,41,44-45H,1-2,13,16,19,21-24H2,3-7H3,(H,42,46)/b29-20+/t26-,27-,31+,33-,34-,35-,36-,37-/m0/s1
InChIKeySXEBGAXKKSKOHV-UUGGLDIMSA-N
XLogP5.66
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.90
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-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,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89268930) is (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=C/C(=C\C(=C)NCCCc1ccccc1)c1cccc(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)c1OC.
What is the InChIKey of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is SXEBGAXKKSKOHV-UUGGLDIMSA-N. The full InChI is InChI=1S/C40H55N3O5/c1-8-29(20-25(2)41-19-13-16-28-14-10-9-11-15-28)32-18-12-17-30(38(32)47-7)23-43-37(36(27(4)45)35(24-44)48-43)39(46)42-34-22-31-21-33(26(34)3)40(31,5)6/h8-12,14-15,17-18,20,26-27,31,33-37,41,44-45H,1-2,13,16,19,21-24H2,3-7H3,(H,42,46)/b29-20+/t26-,27-,31+,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 657.90 g/mol, XLogP of 5.66, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-[(3E)-5-(3-phenylpropylamino)hexa-1,3,5-trien-3-yl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89268930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).