(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

C38H46N4O8 — CID 56994574

IUPAC(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
SMILESCc1ccccc1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1)C(=O)O
InChIInChI=1S/C38H46N4O8/c1-25(2)21-31(40-35(44)24-49-33-12-8-7-9-26(33)3)36(45)41-32(37(46)47)22-28-13-15-30(16-14-28)50-38(48)42-19-17-29(18-20-42)39-34(43)23-27-10-5-4-6-11-27/h4-16,25,29,31-32H,17-24H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)/t31-,32-/m0/s1
InChIKeyVTXMLKIDZLUPMQ-ACHIHNKUSA-N
MW686.81 g/mol
LogP4.04
Rot. Bonds15

About (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

(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 (PubChem CID 56994574) has the molecular formula C38H46N4O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56994574
Molecular FormulaC38H46N4O8
Molecular Weight686.81 g/mol
Exact Mass686.33
IUPAC Name(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
SMILESCc1ccccc1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1)C(=O)O
InChIInChI=1S/C38H46N4O8/c1-25(2)21-31(40-35(44)24-49-33-12-8-7-9-26(33)3)36(45)41-32(37(46)47)22-28-13-15-30(16-14-28)50-38(48)42-19-17-29(18-20-42)39-34(43)23-27-10-5-4-6-11-27/h4-16,25,29,31-32H,17-24H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)/t31-,32-/m0/s1
InChIKeyVTXMLKIDZLUPMQ-ACHIHNKUSA-N
XLogP4.04
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.81
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
[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
[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
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(2-methylphenoxy)acetamide
CID 110819905
(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
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(2-methylphenoxy)acetamide
CID 110819454
2-(2-methylphenoxy)-N-(1-phenylpiperidin-4-yl)acetamide
CID 110735883
phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108560995
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]-2-phenylpropanoic acid
CID 70005211

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(NC(=O)Cc3ccccc3)CC2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VTXMLKIDZLUPMQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H46N4O8/c1-25(2)21-31(40-35(44)24-49-33-12-8-7-9-26(33)3)36(45)41-32(37(46)47)22-28-13-15-30(16-14-28)50-38(48)42-19-17-29(18-20-42)39-34(43)23-27-10-5-4-6-11-27/h4-16,25,29,31-32H,17-24H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)/t31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.81 g/mol, XLogP of 4.04, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56994574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).