(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide

C27H37N3O5 — CID 58649556

IUPAC(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCC[C@H](NC(=O)[C@H](CCC1CCCCC1)CC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C27H37N3O5/c1-2-21(25(32)27-29-22-10-6-7-11-23(22)35-27)28-26(33)20(13-12-19-8-4-3-5-9-19)18-24(31)30-14-16-34-17-15-30/h6-7,10-11,19-21H,2-5,8-9,12-18H2,1H3,(H,28,33)/t20-,21+/m1/s1
InChIKeyJOCCRNXSGZHTOB-RTWAWAEBSA-N
MW483.61 g/mol
LogP4.13
Rot. Bonds10

About (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide

(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 58649556) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID58649556
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCC[C@H](NC(=O)[C@H](CCC1CCCCC1)CC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C27H37N3O5/c1-2-21(25(32)27-29-22-10-6-7-11-23(22)35-27)28-26(33)20(13-12-19-8-4-3-5-9-19)18-24(31)30-14-16-34-17-15-30/h6-7,10-11,19-21H,2-5,8-9,12-18H2,1H3,(H,28,33)/t20-,21+/m1/s1
InChIKeyJOCCRNXSGZHTOB-RTWAWAEBSA-N
XLogP4.13
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 58649556) is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide is CC[C@H](NC(=O)[C@H](CCC1CCCCC1)CC(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is JOCCRNXSGZHTOB-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-2-21(25(32)27-29-22-10-6-7-11-23(22)35-27)28-26(33)20(13-12-19-8-4-3-5-9-19)18-24(31)30-14-16-34-17-15-30/h6-7,10-11,19-21H,2-5,8-9,12-18H2,1H3,(H,28,33)/t20-,21+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide?
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 483.61 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-2-(2-cyclohexylethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 58649556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).