3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide

C27H45N3O3 — CID 87767281

IUPAC3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide
SMILESCCCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H45N3O3/c1-8-9-10-18-15-20(30-27(5,6)7)12-13-22(18)29-24(32)17-28-25(33)19-11-14-23(31)21(16-19)26(2,3)4/h11,14,16,18,20,22,30-31H,8-10,12-13,15,17H2,1-7H3,(H,28,33)(H,29,32)/t18-,20-,22+/m1/s1
InChIKeyCRJCQKVFXKXYPR-UZKOGDIHSA-N
MW459.68 g/mol
LogP4.65
Rot. Bonds8

About 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide

3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide (PubChem CID 87767281) has the molecular formula C27H45N3O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide
PubChem CID87767281
Molecular FormulaC27H45N3O3
Molecular Weight459.68 g/mol
Exact Mass459.35
IUPAC Name3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide
SMILESCCCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H45N3O3/c1-8-9-10-18-15-20(30-27(5,6)7)12-13-22(18)29-24(32)17-28-25(33)19-11-14-23(31)21(16-19)26(2,3)4/h11,14,16,18,20,22,30-31H,8-10,12-13,15,17H2,1-7H3,(H,28,33)(H,29,32)/t18-,20-,22+/m1/s1
InChIKeyCRJCQKVFXKXYPR-UZKOGDIHSA-N
XLogP4.65
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide?
The IUPAC name of 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide (CID 87767281) is 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide?
The canonical SMILES for 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide is CCCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide?
The InChIKey is CRJCQKVFXKXYPR-UZKOGDIHSA-N. The full InChI is InChI=1S/C27H45N3O3/c1-8-9-10-18-15-20(30-27(5,6)7)12-13-22(18)29-24(32)17-28-25(33)19-11-14-23(31)21(16-19)26(2,3)4/h11,14,16,18,20,22,30-31H,8-10,12-13,15,17H2,1-7H3,(H,28,33)(H,29,32)/t18-,20-,22+/m1/s1.
What are the key properties of 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide?
3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide has a molecular weight of 459.68 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide is sourced from PubChem (CID 87767281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).