ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C32H49N3O8 — CID 177118995

IUPACethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOC(=O)CN(CCOC1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCCCC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H49N3O8/c1-5-40-27(36)22-35(31(39)43-32(2,3)4)20-21-41-26-16-18-34(19-17-26)29(37)28(25-14-10-7-11-15-25)33-30(38)42-23-24-12-8-6-9-13-24/h6,8-9,12-13,25-26,28H,5,7,10-11,14-23H2,1-4H3,(H,33,38)/t28-/m1/s1
InChIKeyWCCLXUROCXNJEO-MUUNZHRXSA-N
MW603.76 g/mol
LogP4.67
Rot. Bonds12

About ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 177118995) has the molecular formula C32H49N3O8 and a molecular weight of 603.76 g/mol. Its IUPAC name is ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID177118995
Molecular FormulaC32H49N3O8
Molecular Weight603.76 g/mol
Exact Mass603.35
IUPAC Nameethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOC(=O)CN(CCOC1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCCCC2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H49N3O8/c1-5-40-27(36)22-35(31(39)43-32(2,3)4)20-21-41-26-16-18-34(19-17-26)29(37)28(25-14-10-7-11-15-25)33-30(38)42-23-24-12-8-6-9-13-24/h6,8-9,12-13,25-26,28H,5,7,10-11,14-23H2,1-4H3,(H,33,38)/t28-/m1/s1
InChIKeyWCCLXUROCXNJEO-MUUNZHRXSA-N
XLogP4.67
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
ethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-2-yl]acetate
CID 10907124
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 66854406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 177118995) is ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOC(=O)CN(CCOC1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCCCC2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is WCCLXUROCXNJEO-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H49N3O8/c1-5-40-27(36)22-35(31(39)43-32(2,3)4)20-21-41-26-16-18-34(19-17-26)29(37)28(25-14-10-7-11-15-25)33-30(38)42-23-24-12-8-6-9-13-24/h6,8-9,12-13,25-26,28H,5,7,10-11,14-23H2,1-4H3,(H,33,38)/t28-/m1/s1.
What are the key properties of ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 603.76 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[(2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 177118995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).