tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate

C24H38N2O3 — CID 126629581

IUPACtert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-16(2)19-13-12-17(3)14-20(19)22(27)25-15-21(18-10-8-7-9-11-18)26-23(28)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)(H,26,28)/t17-,19+,20-,21+/m1/s1
InChIKeyZTQNJWPWDHCBLI-PMXSJFBMSA-N
MW402.58 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate (PubChem CID 126629581) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
PubChem CID126629581
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Nametert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-16(2)19-13-12-17(3)14-20(19)22(27)25-15-21(18-10-8-7-9-11-18)26-23(28)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)(H,26,28)/t17-,19+,20-,21+/m1/s1
InChIKeyZTQNJWPWDHCBLI-PMXSJFBMSA-N
XLogP5.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336
(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 167121813
tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 164538072
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
CID 129070915
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate (CID 126629581) is tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
The InChIKey is ZTQNJWPWDHCBLI-PMXSJFBMSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-16(2)19-13-12-17(3)14-20(19)22(27)25-15-21(18-10-8-7-9-11-18)26-23(28)29-24(4,5)6/h7-11,16-17,19-21H,12-15H2,1-6H3,(H,25,27)(H,26,28)/t17-,19+,20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate has a molecular weight of 402.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate is sourced from PubChem (CID 126629581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).