2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid

C41H52N4O8 — CID 22556562

IUPAC2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid
SMILESCC(C)CC(NC(=O)COc1ccccc1C(C)(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1)C(=O)O
InChIInChI=1S/C41H52N4O8/c1-27(2)23-33(43-37(47)26-52-35-14-10-9-13-32(35)41(3,4)5)38(48)44-34(39(49)50)24-29-15-17-31(18-16-29)53-40(51)45-21-19-30(20-22-45)42-36(46)25-28-11-7-6-8-12-28/h6-18,27,30,33-34H,19-26H2,1-5H3,(H,42,46)(H,43,47)(H,44,48)(H,49,50)
InChIKeyPPSXZSXHLIIACO-UHFFFAOYSA-N
MW728.89 g/mol
LogP5.03
Rot. Bonds15

About 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid

2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid (PubChem CID 22556562) has the molecular formula C41H52N4O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid
PubChem CID22556562
Molecular FormulaC41H52N4O8
Molecular Weight728.89 g/mol
Exact Mass728.38
IUPAC Name2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid
SMILESCC(C)CC(NC(=O)COc1ccccc1C(C)(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1)C(=O)O
InChIInChI=1S/C41H52N4O8/c1-27(2)23-33(43-37(47)26-52-35-14-10-9-13-32(35)41(3,4)5)38(48)44-34(39(49)50)24-29-15-17-31(18-16-29)53-40(51)45-21-19-30(20-22-45)42-36(46)25-28-11-7-6-8-12-28/h6-18,27,30,33-34H,19-26H2,1-5H3,(H,42,46)(H,43,47)(H,44,48)(H,49,50)
InChIKeyPPSXZSXHLIIACO-UHFFFAOYSA-N
XLogP5.03
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid
CID 56994574
[4-[(2S)-3-[1-(2-hydroxypropanoyloxy)ethoxy]-2-[[4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-3-oxopropyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
CID 174233054
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877668
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
2-(2-tert-butylphenoxy)-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]acetamide
CID 96542515
[4-[(2S)-2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pent-4-enoyl]amino]-3-oxo-3-(1-propan-2-yloxycarbonyloxyethoxy)propyl]phenyl] 4-carbamoylpiperidine-1-carboxylate
CID 155219671
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
CID 119366611
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
phenyl 4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]-4-[(2-phenylacetyl)amino]piperidine-1-carboxylate
CID 57111155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid (CID 22556562) is 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid is CC(C)CC(NC(=O)COc1ccccc1C(C)(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid?
The InChIKey is PPSXZSXHLIIACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O8/c1-27(2)23-33(43-37(47)26-52-35-14-10-9-13-32(35)41(3,4)5)38(48)44-34(39(49)50)24-29-15-17-31(18-16-29)53-40(51)45-21-19-30(20-22-45)42-36(46)25-28-11-7-6-8-12-28/h6-18,27,30,33-34H,19-26H2,1-5H3,(H,42,46)(H,43,47)(H,44,48)(H,49,50).
What are the key properties of 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid?
2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 728.89 g/mol, XLogP of 5.03, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-tert-butylphenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-[4-[4-[(2-phenylacetyl)amino]piperidine-1-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 22556562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).