(3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide

C37H34N2O7 — CID 70281666

IUPAC(3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide
SMILESC[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@]1(CO)COC(=O)C1
InChIInChI=1S/C37H34N2O7/c1-24(39(36(42)37(21-40)19-35(41)43-22-37)20-25-13-14-26-7-2-3-8-27(26)17-25)29(28-15-16-32-33(18-28)45-23-44-32)9-6-12-34-38-30-10-4-5-11-31(30)46-34/h2-8,10-18,24,29,40H,9,19-23H2,1H3/b12-6+/t24-,29+,37+/m1/s1
InChIKeyQKLSGPKICVQXHS-VWTHXQGQSA-N
MW618.69 g/mol
LogP6.24
Rot. Bonds10

About (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide

(3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide (PubChem CID 70281666) has the molecular formula C37H34N2O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide
PubChem CID70281666
Molecular FormulaC37H34N2O7
Molecular Weight618.69 g/mol
Exact Mass618.24
IUPAC Name(3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide
SMILESC[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@]1(CO)COC(=O)C1
InChIInChI=1S/C37H34N2O7/c1-24(39(36(42)37(21-40)19-35(41)43-22-37)20-25-13-14-26-7-2-3-8-27(26)17-25)29(28-15-16-32-33(18-28)45-23-44-32)9-6-12-34-38-30-10-4-5-11-31(30)46-34/h2-8,10-18,24,29,40H,9,19-23H2,1H3/b12-6+/t24-,29+,37+/m1/s1
InChIKeyQKLSGPKICVQXHS-VWTHXQGQSA-N
XLogP6.24
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide with MolForge

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Related Compounds

5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid
CID 139788506
methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate
CID 57074381
tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate
CID 86751027
(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid
CID 70147515
N-[3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-N-(naphthalen-2-ylmethyl)acetamide
CID 90699972
2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
CID 18705235
ditert-butyl (2R)-2-[[(2S,3S)-6-(1,3-benzoxazol-2-yl)-3-(4-methoxycarbonylphenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]butanedioate
CID 57294094
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
CID 60533662
(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 100985395
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3-benzoxazol-2-amine
CID 133384360
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(1,3-benzoxazol-2-yl)ethyl]prop-2-enamide
CID 110278956
1-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)ethanol
CID 66461659

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide?
The IUPAC name of (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide (CID 70281666) is (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide is C[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@]1(CO)COC(=O)C1.
What is the InChIKey of (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide?
The InChIKey is QKLSGPKICVQXHS-VWTHXQGQSA-N. The full InChI is InChI=1S/C37H34N2O7/c1-24(39(36(42)37(21-40)19-35(41)43-22-37)20-25-13-14-26-7-2-3-8-27(26)17-25)29(28-15-16-32-33(18-28)45-23-44-32)9-6-12-34-38-30-10-4-5-11-31(30)46-34/h2-8,10-18,24,29,40H,9,19-23H2,1H3/b12-6+/t24-,29+,37+/m1/s1.
What are the key properties of (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide?
(3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide has a molecular weight of 618.69 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-3-(hydroxymethyl)-N-(naphthalen-2-ylmethyl)-5-oxooxolane-3-carboxamide is sourced from PubChem (CID 70281666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).