tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

C25H41N3O4 — CID 18018852

IUPACtert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H41N3O4/c1-8-10-11-16-26-23(30)22(20-14-12-18(3)13-15-20)28(19(4)9-2)21(29)17-27-24(31)32-25(5,6)7/h12-15,19,22H,8-11,16-17H2,1-7H3,(H,26,30)(H,27,31)
InChIKeyKASLYRKKGAEZPI-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.49
Rot. Bonds11

About tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018852) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018852
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H41N3O4/c1-8-10-11-16-26-23(30)22(20-14-12-18(3)13-15-20)28(19(4)9-2)21(29)17-27-24(31)32-25(5,6)7/h12-15,19,22H,8-11,16-17H2,1-7H3,(H,26,30)(H,27,31)
InChIKeyKASLYRKKGAEZPI-UHFFFAOYSA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.49
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-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018942
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018790
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019015
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019060
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011727
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017424
tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018879
tert-butyl N-[2-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019133
tert-butyl N-[2-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016285
tert-butyl N-[1-[butan-2-yl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024717
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
CID 18026262
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18018852) is tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is KASLYRKKGAEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-8-10-11-16-26-23(30)22(20-14-12-18(3)13-15-20)28(19(4)9-2)21(29)17-27-24(31)32-25(5,6)7/h12-15,19,22H,8-11,16-17H2,1-7H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).