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

C22H45N3O5 — CID 70044484

IUPACtert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate
SMILESCCNC[C@H](N)[C@@H](OCOC(C)OC)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H45N3O5/c1-7-24-14-18(23)20(29-15-28-16(2)27-6)19(13-17-11-9-8-10-12-17)25-21(26)30-22(3,4)5/h16-20,24H,7-15,23H2,1-6H3,(H,25,26)/t16?,18-,19-,20+/m0/s1
InChIKeyQAPRTPAOPOHBMC-BRLUZMBRSA-N
MW431.62 g/mol
LogP3.14
Rot. Bonds13

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

tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate (PubChem CID 70044484) has the molecular formula C22H45N3O5 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate
PubChem CID70044484
Molecular FormulaC22H45N3O5
Molecular Weight431.62 g/mol
Exact Mass431.34
IUPAC Nametert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate
SMILESCCNC[C@H](N)[C@@H](OCOC(C)OC)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H45N3O5/c1-7-24-14-18(23)20(29-15-28-16(2)27-6)19(13-17-11-9-8-10-12-17)25-21(26)30-22(3,4)5/h16-20,24H,7-15,23H2,1-6H3,(H,25,26)/t16?,18-,19-,20+/m0/s1
InChIKeyQAPRTPAOPOHBMC-BRLUZMBRSA-N
XLogP3.14
TPSA104.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(1-methoxyethoxymethoxy)-5-[methoxy(methyl)amino]pentan-2-yl]carbamate
CID 86747404
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,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
propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 15712428
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18631418
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate (CID 70044484) is tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate is CCNC[C@H](N)[C@@H](OCOC(C)OC)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate?
The InChIKey is QAPRTPAOPOHBMC-BRLUZMBRSA-N. The full InChI is InChI=1S/C22H45N3O5/c1-7-24-14-18(23)20(29-15-28-16(2)27-6)19(13-17-11-9-8-10-12-17)25-21(26)30-22(3,4)5/h16-20,24H,7-15,23H2,1-6H3,(H,25,26)/t16?,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate has a molecular weight of 431.62 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-4-amino-1-cyclohexyl-5-(ethylamino)-3-(1-methoxyethoxymethoxy)pentan-2-yl]carbamate is sourced from PubChem (CID 70044484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).