ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate

C28H43N3O5 — CID 139679408

IUPACethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
SMILESCCOC(=O)C[C@@H](CCc1cccc(OC)c1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C28H43N3O5/c1-3-36-27(33)19-24(11-9-22-6-4-8-25(18-22)35-2)30-28(34)23-7-5-17-31(20-23)26(32)12-10-21-13-15-29-16-14-21/h4,6,8,18,21,23-24,29H,3,5,7,9-17,19-20H2,1-2H3,(H,30,34)/t23-,24-/m1/s1
InChIKeyRMEAWZWXVBUFGU-DNQXCXABSA-N
MW501.67 g/mol
LogP3.08
Rot. Bonds12

About ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate

ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate (PubChem CID 139679408) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
PubChem CID139679408
Molecular FormulaC28H43N3O5
Molecular Weight501.67 g/mol
Exact Mass501.32
IUPAC Nameethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
SMILESCCOC(=O)C[C@@H](CCc1cccc(OC)c1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C28H43N3O5/c1-3-36-27(33)19-24(11-9-22-6-4-8-25(18-22)35-2)30-28(34)23-7-5-17-31(20-23)26(32)12-10-21-13-15-29-16-14-21/h4,6,8,18,21,23-24,29H,3,5,7,9-17,19-20H2,1-2H3,(H,30,34)/t23-,24-/m1/s1
InChIKeyRMEAWZWXVBUFGU-DNQXCXABSA-N
XLogP3.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate with MolForge

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Related Compounds

ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 70112276
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
CID 70113468
tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112500
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646
3-[5-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529366
3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132070
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529372
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 174826938

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate?
The IUPAC name of ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate (CID 139679408) is ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate.
What is the SMILES notation for ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate?
The canonical SMILES for ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate is CCOC(=O)C[C@@H](CCc1cccc(OC)c1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.
What is the InChIKey of ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate?
The InChIKey is RMEAWZWXVBUFGU-DNQXCXABSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-3-36-27(33)19-24(11-9-22-6-4-8-25(18-22)35-2)30-28(34)23-7-5-17-31(20-23)26(32)12-10-21-13-15-29-16-14-21/h4,6,8,18,21,23-24,29H,3,5,7,9-17,19-20H2,1-2H3,(H,30,34)/t23-,24-/m1/s1.
What are the key properties of ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate?
ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate has a molecular weight of 501.67 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 139679408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).