4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

C26H32N2O5 — CID 10182535

IUPAC4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESC[C@H]1OCC(=O)[C@]1(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-16-26(5,22(30)15-33-16)28-24(32)21(14-17-6-12-20(29)13-7-17)27-23(31)18-8-10-19(11-9-18)25(2,3)4/h6-13,16,21,29H,14-15H2,1-5H3,(H,27,31)(H,28,32)/t16-,21+,26-/m1/s1
InChIKeyLPXGWBRCBVUQND-BSBLBABLSA-N
MW452.55 g/mol
LogP2.89
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 10182535) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID10182535
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESC[C@H]1OCC(=O)[C@]1(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-16-26(5,22(30)15-33-16)28-24(32)21(14-17-6-12-20(29)13-7-17)27-23(31)18-8-10-19(11-9-18)25(2,3)4/h6-13,16,21,29H,14-15H2,1-5H3,(H,27,31)(H,28,32)/t16-,21+,26-/m1/s1
InChIKeyLPXGWBRCBVUQND-BSBLBABLSA-N
XLogP2.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-phenylthiophene-2-carboxamide
CID 90750073
N-[(2R)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzamide
CID 10202460
(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-N-[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]-4-methylpentanamide;sulfane
CID 160769819
N-[(2R)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 10155000
N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-4-phenylthiophene-2-carboxamide
CID 91442554
N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
CID 159916584
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
N-[3-(4-hydroxyphenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]quinoline-6-carboxamide
CID 90782289
N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 68965262
N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
CID 91034750
4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
CID 69374920
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide (CID 10182535) is 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is C[C@H]1OCC(=O)[C@]1(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is LPXGWBRCBVUQND-BSBLBABLSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-16-26(5,22(30)15-33-16)28-24(32)21(14-17-6-12-20(29)13-7-17)27-23(31)18-8-10-19(11-9-18)25(2,3)4/h6-13,16,21,29H,14-15H2,1-5H3,(H,27,31)(H,28,32)/t16-,21+,26-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 452.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[[(2R,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 10182535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).