(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C25H37IN2O4 — CID 89006648

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2C(C)c2cccc(I)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H37IN2O4/c1-13-19-10-17(25(19,4)5)11-20(13)27-24(31)23-22(15(3)30)21(12-29)32-28(23)14(2)16-7-6-8-18(26)9-16/h6-9,13-15,17,19-23,29-30H,10-12H2,1-5H3,(H,27,31)/t13?,14?,15-,17+,19-,20-,21-,22+,23-/m0/s1
InChIKeyYNAWLCMZMWGPSQ-FTMQGPIZSA-N
MW556.49 g/mol
LogP3.51
Rot. Bonds6

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,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-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006648) has the molecular formula C25H37IN2O4 and a molecular weight of 556.49 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,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-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID89006648
Molecular FormulaC25H37IN2O4
Molecular Weight556.49 g/mol
Exact Mass556.18
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2C(C)c2cccc(I)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H37IN2O4/c1-13-19-10-17(25(19,4)5)11-20(13)27-24(31)23-22(15(3)30)21(12-29)32-28(23)14(2)16-7-6-8-18(26)9-16/h6-9,13-15,17,19-23,29-30H,10-12H2,1-5H3,(H,27,31)/t13?,14?,15-,17+,19-,20-,21-,22+,23-/m0/s1
InChIKeyYNAWLCMZMWGPSQ-FTMQGPIZSA-N
XLogP3.51
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,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-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89006648) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,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-[1-(3-iodophenyl)ethyl]-N-[(1S,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-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2C(C)c2cccc(I)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is YNAWLCMZMWGPSQ-FTMQGPIZSA-N. The full InChI is InChI=1S/C25H37IN2O4/c1-13-19-10-17(25(19,4)5)11-20(13)27-24(31)23-22(15(3)30)21(12-29)32-28(23)14(2)16-7-6-8-18(26)9-16/h6-9,13-15,17,19-23,29-30H,10-12H2,1-5H3,(H,27,31)/t13?,14?,15-,17+,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,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-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 556.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[1-(3-iodophenyl)ethyl]-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89006648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).