tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate

C27H41N3O5 — CID 54293223

IUPACtert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C27H41N3O5/c1-27(2,3)35-26(33)30-16-14-20(15-17-30)18-28-24(31)23(22-12-8-5-9-13-22)29-25(32)34-19-21-10-6-4-7-11-21/h4,6-7,10-11,20,22-23H,5,8-9,12-19H2,1-3H3,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyRYZKASFTCOTWHN-QHCPKHFHSA-N
MW487.64 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 54293223) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID54293223
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nametert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C27H41N3O5/c1-27(2,3)35-26(33)30-16-14-20(15-17-30)18-28-24(31)23(22-12-8-5-9-13-22)29-25(32)34-19-21-10-6-4-7-11-21/h4,6-7,10-11,20,22-23H,5,8-9,12-19H2,1-3H3,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyRYZKASFTCOTWHN-QHCPKHFHSA-N
XLogP4.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
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
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate (CID 54293223) is tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RYZKASFTCOTWHN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-27(2,3)35-26(33)30-16-14-20(15-17-30)18-28-24(31)23(22-12-8-5-9-13-22)29-25(32)34-19-21-10-6-4-7-11-21/h4,6-7,10-11,20,22-23H,5,8-9,12-19H2,1-3H3,(H,28,31)(H,29,32)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54293223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).