(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate

C37H58N2O6 — CID 158694689

IUPAC(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate
SMILESCC[C@H]1C[C@H](O)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C21H33NO4.C16H25NO2/c1-6-16-12-17(23)18(22-20(24)26-21(3,4)5)19(14(16)2)25-13-15-10-8-7-9-11-15;1-3-13-9-14(18)15(17)16(11(13)2)19-10-12-7-5-4-6-8-12/h7-11,14,16-19,23H,6,12-13H2,1-5H3,(H,22,24);4-8,11,13-16,18H,3,9-10,17H2,1-2H3/t14?,16-,17-,18-,19-;11-,13+,14+,15+,16+/m01/s1
InChIKeyIGUDPHNWPRKYGQ-KJZDZEKUSA-N
MW626.88 g/mol
LogP6.22
Rot. Bonds9

About (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate

(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate (PubChem CID 158694689) has the molecular formula C37H58N2O6 and a molecular weight of 626.88 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate
PubChem CID158694689
Molecular FormulaC37H58N2O6
Molecular Weight626.88 g/mol
Exact Mass626.43
IUPAC Name(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate
SMILESCC[C@H]1C[C@H](O)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C21H33NO4.C16H25NO2/c1-6-16-12-17(23)18(22-20(24)26-21(3,4)5)19(14(16)2)25-13-15-10-8-7-9-11-15;1-3-13-9-14(18)15(17)16(11(13)2)19-10-12-7-5-4-6-8-12/h7-11,14,16-19,23H,6,12-13H2,1-5H3,(H,22,24);4-8,11,13-16,18H,3,9-10,17H2,1-2H3/t14?,16-,17-,18-,19-;11-,13+,14+,15+,16+/m01/s1
InChIKeyIGUDPHNWPRKYGQ-KJZDZEKUSA-N
XLogP6.22
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
3-hydroxy-3-[(1R,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
CID 67566880
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate;tert-butyl N-[(1S)-2-phenylmethoxycyclohexyl]carbamate
CID 158364614
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197
tert-butyl N-(1-benzyl-2,4,6-trimethylpiperidin-3-yl)carbamate
CID 54593744
methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 101484142
benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 156597190
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate?
The IUPAC name of (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate (CID 158694689) is (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate.
What is the SMILES notation for (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate?
The canonical SMILES for (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate is CC[C@H]1C[C@H](O)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate?
The InChIKey is IGUDPHNWPRKYGQ-KJZDZEKUSA-N. The full InChI is InChI=1S/C21H33NO4.C16H25NO2/c1-6-16-12-17(23)18(22-20(24)26-21(3,4)5)19(14(16)2)25-13-15-10-8-7-9-11-15;1-3-13-9-14(18)15(17)16(11(13)2)19-10-12-7-5-4-6-8-12/h7-11,14,16-19,23H,6,12-13H2,1-5H3,(H,22,24);4-8,11,13-16,18H,3,9-10,17H2,1-2H3/t14?,16-,17-,18-,19-;11-,13+,14+,15+,16+/m01/s1.
What are the key properties of (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate?
(1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate has a molecular weight of 626.88 g/mol, XLogP of 6.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;tert-butyl N-[(1S,2S,3R,4S,6S)-4-ethyl-6-hydroxy-3-methyl-2-phenylmethoxycyclohexyl]carbamate is sourced from PubChem (CID 158694689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).