tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate

C22H44N2O7 — CID 86747404

IUPACtert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate
SMILESCOC(C)OCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN(C)OC
InChIInChI=1S/C22H44N2O7/c1-16(27-6)29-15-30-20(19(25)14-24(5)28-7)18(13-17-11-9-8-10-12-17)23-21(26)31-22(2,3)4/h16-20,25H,8-15H2,1-7H3,(H,23,26)/t16?,18-,19-,20+/m0/s1
InChIKeySWJYZBXMXNNGSU-BRLUZMBRSA-N
MW448.60 g/mol
LogP3.06
Rot. Bonds13

About tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate

tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate (PubChem CID 86747404) has the molecular formula C22H44N2O7 and a molecular weight of 448.60 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate
PubChem CID86747404
Molecular FormulaC22H44N2O7
Molecular Weight448.60 g/mol
Exact Mass448.31
IUPAC Nametert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate
SMILESCOC(C)OCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN(C)OC
InChIInChI=1S/C22H44N2O7/c1-16(27-6)29-15-30-20(19(25)14-24(5)28-7)18(13-17-11-9-8-10-12-17)23-21(26)31-22(2,3)4/h16-20,25H,8-15H2,1-7H3,(H,23,26)/t16?,18-,19-,20+/m0/s1
InChIKeySWJYZBXMXNNGSU-BRLUZMBRSA-N
XLogP3.06
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate
CID 70044484
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-nitrobutan-2-yl]carbamate
CID 57286820
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
tert-butyl N-(1-cyclohexyl-4-hydroxypentan-3-yl)carbamate
CID 68758091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate (CID 86747404) is tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate is COC(C)OCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN(C)OC.
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate?
The InChIKey is SWJYZBXMXNNGSU-BRLUZMBRSA-N. The full InChI is InChI=1S/C22H44N2O7/c1-16(27-6)29-15-30-20(19(25)14-24(5)28-7)18(13-17-11-9-8-10-12-17)23-21(26)31-22(2,3)4/h16-20,25H,8-15H2,1-7H3,(H,23,26)/t16?,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate has a molecular weight of 448.60 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 86747404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).