tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C32H49N3O6 — CID 70112500

IUPACtert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(CCc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C32H49N3O6/c1-5-40-29(37)22-27(15-13-24-10-7-6-8-11-24)33-30(38)26-12-9-19-35(23-26)28(36)16-14-25-17-20-34(21-18-25)31(39)41-32(2,3)4/h6-8,10-11,25-27H,5,9,12-23H2,1-4H3,(H,33,38)/t26-,27?/m1/s1
InChIKeyPUPGIPMXHPMTBM-AVJYQCBHSA-N
MW571.76 g/mol
LogP4.72
Rot. Bonds11

About tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 70112500) has the molecular formula C32H49N3O6 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID70112500
Molecular FormulaC32H49N3O6
Molecular Weight571.76 g/mol
Exact Mass571.36
IUPAC Nametert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(CCc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C32H49N3O6/c1-5-40-29(37)22-27(15-13-24-10-7-6-8-11-24)33-30(38)26-12-9-19-35(23-26)28(36)16-14-25-17-20-34(21-18-25)31(39)41-32(2,3)4/h6-8,10-11,25-27H,5,9,12-23H2,1-4H3,(H,33,38)/t26-,27?/m1/s1
InChIKeyPUPGIPMXHPMTBM-AVJYQCBHSA-N
XLogP4.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 18734803
tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70109257
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
ethyl (3R)-5-(3-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoate
CID 139679408
ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 70112276
tert-butyl 4-[3-[3-[[1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 78055565
(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
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094440
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-[[(2R)-2-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]butyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70111145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)CC(CCc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is PUPGIPMXHPMTBM-AVJYQCBHSA-N. The full InChI is InChI=1S/C32H49N3O6/c1-5-40-29(37)22-27(15-13-24-10-7-6-8-11-24)33-30(38)26-12-9-19-35(23-26)28(36)16-14-25-17-20-34(21-18-25)31(39)41-32(2,3)4/h6-8,10-11,25-27H,5,9,12-23H2,1-4H3,(H,33,38)/t26-,27?/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 571.76 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70112500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).