N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide

C33H42N2O5 — CID 10437445

IUPACN-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide
SMILESCc1cc(CO)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CCc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C33H42N2O5/c1-22-17-25(20-36)18-23(2)31(22)40-21-30(38)34-28(19-24-11-7-6-8-12-24)29(37)16-15-26-13-9-10-14-27(26)32(39)35-33(3,4)5/h6-14,17-18,28-29,36-37H,15-16,19-21H2,1-5H3,(H,34,38)(H,35,39)/t28-,29+/m0/s1
InChIKeyHWDORUOYDXHOEO-URLMMPGGSA-N
MW546.71 g/mol
LogP4.42
Rot. Bonds12

About N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide

N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide (PubChem CID 10437445) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide
PubChem CID10437445
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC NameN-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide
SMILESCc1cc(CO)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CCc1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C33H42N2O5/c1-22-17-25(20-36)18-23(2)31(22)40-21-30(38)34-28(19-24-11-7-6-8-12-24)29(37)16-15-26-13-9-10-14-27(26)32(39)35-33(3,4)5/h6-14,17-18,28-29,36-37H,15-16,19-21H2,1-5H3,(H,34,38)(H,35,39)/t28-,29+/m0/s1
InChIKeyHWDORUOYDXHOEO-URLMMPGGSA-N
XLogP4.42
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 139762668
(4R)-3-[(2S,3S)-3-[[2-(4-amino-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-1,3-thiazolidine-4-carboxamide
CID 139762726
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-naphthalen-1-ylsulfanyl-1-oxopropan-2-yl]carbamate
CID 10675947
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2-carbamoyl-6-methylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 139762681
(2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
CID 15953994
2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 61486138
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 19592270
N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]naphthalene-2-carboxamide
CID 3010367
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
CID 143969928
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 503106
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide?
The IUPAC name of N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide (CID 10437445) is N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide.
What is the SMILES notation for N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide?
The canonical SMILES for N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide is Cc1cc(CO)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CCc1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide?
The InChIKey is HWDORUOYDXHOEO-URLMMPGGSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-22-17-25(20-36)18-23(2)31(22)40-21-30(38)34-28(19-24-11-7-6-8-12-24)29(37)16-15-26-13-9-10-14-27(26)32(39)35-33(3,4)5/h6-14,17-18,28-29,36-37H,15-16,19-21H2,1-5H3,(H,34,38)(H,35,39)/t28-,29+/m0/s1.
What are the key properties of N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide?
N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide has a molecular weight of 546.71 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3R,4S)-3-hydroxy-4-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-5-phenylpentyl]benzamide is sourced from PubChem (CID 10437445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).