(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid

C26H39N3O5 — CID 70110646

IUPAC(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
SMILESCOc1ccc(CCC(CNC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1
InChIInChI=1S/C26H39N3O5/c1-34-23-9-5-19(6-10-23)4-8-21(26(32)33)17-28-25(31)22-3-2-16-29(18-22)24(30)11-7-20-12-14-27-15-13-20/h5-6,9-10,20-22,27H,2-4,7-8,11-18H2,1H3,(H,28,31)(H,32,33)/t21?,22-/m1/s1
InChIKeyHLTZLTHEYXRGRQ-FOIFJWKZSA-N
MW473.61 g/mol
LogP2.46
Rot. Bonds11

About (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid

(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 70110646) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
PubChem CID70110646
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
SMILESCOc1ccc(CCC(CNC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1
InChIInChI=1S/C26H39N3O5/c1-34-23-9-5-19(6-10-23)4-8-21(26(32)33)17-28-25(31)22-3-2-16-29(18-22)24(30)11-7-20-12-14-27-15-13-20/h5-6,9-10,20-22,27H,2-4,7-8,11-18H2,1H3,(H,28,31)(H,32,33)/t21?,22-/m1/s1
InChIKeyHLTZLTHEYXRGRQ-FOIFJWKZSA-N
XLogP2.46
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110003
2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
methyl (2R)-2-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 67778002
(3R)-N-(cyclopropylmethyl)-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 94202656
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
CID 70113468
(2S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 139965517
ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
CID 139679408

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid (CID 70110646) is (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid is COc1ccc(CCC(CNC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is HLTZLTHEYXRGRQ-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-34-23-9-5-19(6-10-23)4-8-21(26(32)33)17-28-25(31)22-3-2-16-29(18-22)24(30)11-7-20-12-14-27-15-13-20/h5-6,9-10,20-22,27H,2-4,7-8,11-18H2,1H3,(H,28,31)(H,32,33)/t21?,22-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid?
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 473.61 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 70110646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).