tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate

C24H34ClN3O6 — CID 137399033

IUPACtert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(CC(=O)N[C@H]1CC(NC(=O)COc2ccc(Cl)cc2)C2CC21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34ClN3O6/c1-24(2,3)34-23(31)28(9-10-32-4)13-21(29)26-19-12-20(18-11-17(18)19)27-22(30)14-33-16-7-5-15(25)6-8-16/h5-8,17-20H,9-14H2,1-4H3,(H,26,29)(H,27,30)/t17?,18?,19-,20?/m0/s1
InChIKeyUQRBFZYAOGPELG-LWCMGDNJSA-N
MW496.00 g/mol
LogP2.61
Rot. Bonds10

About tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 137399033) has the molecular formula C24H34ClN3O6 and a molecular weight of 496.00 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate
PubChem CID137399033
Molecular FormulaC24H34ClN3O6
Molecular Weight496.00 g/mol
Exact Mass495.21
IUPAC Nametert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(CC(=O)N[C@H]1CC(NC(=O)COc2ccc(Cl)cc2)C2CC21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34ClN3O6/c1-24(2,3)34-23(31)28(9-10-32-4)13-21(29)26-19-12-20(18-11-17(18)19)27-22(30)14-33-16-7-5-15(25)6-8-16/h5-8,17-20H,9-14H2,1-4H3,(H,26,29)(H,27,30)/t17?,18?,19-,20?/m0/s1
InChIKeyUQRBFZYAOGPELG-LWCMGDNJSA-N
XLogP2.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate with MolForge

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Related Compounds

N-[(2R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-(dimethylamino)acetamide
CID 142513696
N-[(2R,4S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 137400264
N-[(2S,4R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-propoxyacetamide
CID 137399683
tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 137400270
tert-butyl N-[2-[[(1S,3R)-3-[[2-(4-chlorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 137399628
tert-butyl N-[6-[[2-(4-chlorophenoxy)acetyl]amino]spiro[3.3]heptan-2-yl]carbamate
CID 177211615
N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide
CID 142490375
2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42768959
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-[[2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]acetyl]amino]-N-(4-methoxyphenyl)acetamide
CID 4603639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate (CID 137399033) is tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate is COCCN(CC(=O)N[C@H]1CC(NC(=O)COc2ccc(Cl)cc2)C2CC21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is UQRBFZYAOGPELG-LWCMGDNJSA-N. The full InChI is InChI=1S/C24H34ClN3O6/c1-24(2,3)34-23(31)28(9-10-32-4)13-21(29)26-19-12-20(18-11-17(18)19)27-22(30)14-33-16-7-5-15(25)6-8-16/h5-8,17-20H,9-14H2,1-4H3,(H,26,29)(H,27,30)/t17?,18?,19-,20?/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 496.00 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 137399033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).