(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate

C26H38ClNO5 — CID 42584039

IUPAC(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccccc1Cl
InChIInChI=1S/C26H38ClNO5/c1-5-32-25(31)17-22(20-9-6-7-10-21(20)27)28-23(29)11-8-12-24(30)33-19-15-13-18(14-16-19)26(2,3)4/h6-7,9-10,18-19,22H,5,8,11-17H2,1-4H3,(H,28,29)/t18?,19?,22-/m1/s1
InChIKeyJFNZJVXURHDHSL-OBFZPWGMSA-N
MW480.05 g/mol
LogP5.77
Rot. Bonds10

About (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate

(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate (PubChem CID 42584039) has the molecular formula C26H38ClNO5 and a molecular weight of 480.05 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate
PubChem CID42584039
Molecular FormulaC26H38ClNO5
Molecular Weight480.05 g/mol
Exact Mass479.24
IUPAC Name(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccccc1Cl
InChIInChI=1S/C26H38ClNO5/c1-5-32-25(31)17-22(20-9-6-7-10-21(20)27)28-23(29)11-8-12-24(30)33-19-15-13-18(14-16-19)26(2,3)4/h6-7,9-10,18-19,22H,5,8,11-17H2,1-4H3,(H,28,29)/t18?,19?,22-/m1/s1
InChIKeyJFNZJVXURHDHSL-OBFZPWGMSA-N
XLogP5.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
ethyl (3S)-3-(2-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 7310519
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
ethyl (3R)-3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 7045197
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
2,2,2-trifluoroethyl 2-[[1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylate;hydrochloride
CID 90485497
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713
ethyl (3R)-3-(2-chlorophenyl)-3-[(2,6-difluorophenyl)methylamino]propanoate
CID 7044452
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
3-(2-chlorophenyl)-3-[(2-ethoxyacetyl)amino]propanoic acid
CID 71896146

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate (CID 42584039) is (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate is CCOC(=O)C[C@@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccccc1Cl.
What is the InChIKey of (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate?
The InChIKey is JFNZJVXURHDHSL-OBFZPWGMSA-N. The full InChI is InChI=1S/C26H38ClNO5/c1-5-32-25(31)17-22(20-9-6-7-10-21(20)27)28-23(29)11-8-12-24(30)33-19-15-13-18(14-16-19)26(2,3)4/h6-7,9-10,18-19,22H,5,8,11-17H2,1-4H3,(H,28,29)/t18?,19?,22-/m1/s1.
What are the key properties of (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate?
(4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate has a molecular weight of 480.05 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 5-[[(1R)-1-(2-chlorophenyl)-3-ethoxy-3-oxopropyl]amino]-5-oxopentanoate is sourced from PubChem (CID 42584039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).