propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate

C28H36N2O5 — CID 10367889

IUPACpropan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate
SMILESCOc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)C)c1
InChIInChI=1S/C28H36N2O5/c1-20(2)35-28(33)24(16-15-21-10-5-4-6-11-21)29-27(32)25-14-7-8-17-30(25)19-26(31)22-12-9-13-23(18-22)34-3/h4-6,9-13,18,20,24-25H,7-8,14-17,19H2,1-3H3,(H,29,32)/t24-,25-/m0/s1
InChIKeyIDKIVMJMZDRSQJ-DQEYMECFSA-N
MW480.61 g/mol
LogP3.80
Rot. Bonds11

About propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate

propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate (PubChem CID 10367889) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate
PubChem CID10367889
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate
SMILESCOc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)C)c1
InChIInChI=1S/C28H36N2O5/c1-20(2)35-28(33)24(16-15-21-10-5-4-6-11-21)29-27(32)25-14-7-8-17-30(25)19-26(31)22-12-9-13-23(18-22)34-3/h4-6,9-13,18,20,24-25H,7-8,14-17,19H2,1-3H3,(H,29,32)/t24-,25-/m0/s1
InChIKeyIDKIVMJMZDRSQJ-DQEYMECFSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67619591
1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]piperidine-2-carboxamide
CID 42914018
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
(2S)-N-benzoyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 22878906
1-phenacylpiperidine-2-carboxamide
CID 60681003
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
N-[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]cyclohexanecarboxamide
CID 3220971
2-(3-methoxyphenyl)ethyl 1-benzoylpiperidine-2-carboxylate
CID 166373036
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 131720298
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethylpiperidine-2-carboxamide
CID 154801347
1-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 62030100
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate (CID 10367889) is propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate is COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate?
The InChIKey is IDKIVMJMZDRSQJ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-20(2)35-28(33)24(16-15-21-10-5-4-6-11-21)29-27(32)25-14-7-8-17-30(25)19-26(31)22-12-9-13-23(18-22)34-3/h4-6,9-13,18,20,24-25H,7-8,14-17,19H2,1-3H3,(H,29,32)/t24-,25-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate?
propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate has a molecular weight of 480.61 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 10367889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).