(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C34H48N2O5 — CID 58420011

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(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)cccc1-c1cccc(C(C)C)c1
InChIInChI=1S/C34H48N2O5/c1-19(2)22-10-8-11-23(14-22)26-13-9-12-24(32(26)40-7)17-36-31(30(21(4)38)29(18-37)41-36)33(39)35-28-16-25-15-27(20(28)3)34(25,5)6/h8-14,19-21,25,27-31,37-38H,15-18H2,1-7H3,(H,35,39)/t20-,21-,25+,27+,28-,29-,30+,31-/m0/s1
InChIKeyJWMSEUKEYMBMHH-FACQCRGOSA-N
MW564.77 g/mol
LogP5.15
Rot. Bonds9

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-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-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420011) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-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-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58420011
Molecular FormulaC34H48N2O5
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(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)cccc1-c1cccc(C(C)C)c1
InChIInChI=1S/C34H48N2O5/c1-19(2)22-10-8-11-23(14-22)26-13-9-12-24(32(26)40-7)17-36-31(30(21(4)38)29(18-37)41-36)33(39)35-28-16-25-15-27(20(28)3)34(25,5)6/h8-14,19-21,25,27-31,37-38H,15-18H2,1-7H3,(H,35,39)/t20-,21-,25+,27+,28-,29-,30+,31-/m0/s1
InChIKeyJWMSEUKEYMBMHH-FACQCRGOSA-N
XLogP5.15
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-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-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420011) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-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-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(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)cccc1-c1cccc(C(C)C)c1.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is JWMSEUKEYMBMHH-FACQCRGOSA-N. The full InChI is InChI=1S/C34H48N2O5/c1-19(2)22-10-8-11-23(14-22)26-13-9-12-24(32(26)40-7)17-36-31(30(21(4)38)29(18-37)41-36)33(39)35-28-16-25-15-27(20(28)3)34(25,5)6/h8-14,19-21,25,27-31,37-38H,15-18H2,1-7H3,(H,35,39)/t20-,21-,25+,27+,28-,29-,30+,31-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-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-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 564.77 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[2-methoxy-3-(3-propan-2-ylphenyl)phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).