tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C33H49N3O4 — CID 18025019

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCc1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C33H49N3O4/c1-9-11-15-21-36(31(38)28(23(3)10-2)35-32(39)40-33(6,7)8)29(27-24(4)17-16-18-25(27)5)30(37)34-22-26-19-13-12-14-20-26/h12-14,16-20,23,28-29H,9-11,15,21-22H2,1-8H3,(H,34,37)(H,35,39)
InChIKeyOLXKJFBVQIXOEK-UHFFFAOYSA-N
MW551.77 g/mol
LogP6.62
Rot. Bonds13

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025019) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18025019
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCc1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C33H49N3O4/c1-9-11-15-21-36(31(38)28(23(3)10-2)35-32(39)40-33(6,7)8)29(27-24(4)17-16-18-25(27)5)30(37)34-22-26-19-13-12-14-20-26/h12-14,16-20,23,28-29H,9-11,15,21-22H2,1-8H3,(H,34,37)(H,35,39)
InChIKeyOLXKJFBVQIXOEK-UHFFFAOYSA-N
XLogP6.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025589
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026249
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025013
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025574
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18025025
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026459
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025014
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024254
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026445
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026154
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036989
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025019) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCc1ccccc1)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OLXKJFBVQIXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-9-11-15-21-36(31(38)28(23(3)10-2)35-32(39)40-33(6,7)8)29(27-24(4)17-16-18-25(27)5)30(37)34-22-26-19-13-12-14-20-26/h12-14,16-20,23,28-29H,9-11,15,21-22H2,1-8H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).