tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

C25H40N4O5 — CID 18049437

IUPACtert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O5/c1-7-9-10-15-27-22(31)21(18-13-11-17(8-2)12-14-18)29(6)23(32)19(16-20(26)30)28-24(33)34-25(3,4)5/h11-14,19,21H,7-10,15-16H2,1-6H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyCISPUPVUPCBSPX-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.82
Rot. Bonds12

About tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049437) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049437
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Nametert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O5/c1-7-9-10-15-27-22(31)21(18-13-11-17(8-2)12-14-18)29(6)23(32)19(16-20(26)30)28-24(33)34-25(3,4)5/h11-14,19,21H,7-10,15-16H2,1-6H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyCISPUPVUPCBSPX-UHFFFAOYSA-N
XLogP2.82
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049345
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066537
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050860
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066535
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051372
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053426
tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18032187
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053423
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035757
tert-butyl N-[4-amino-1,4-dioxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]butan-2-yl]carbamate
CID 18051282
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052859
tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049437) is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(CC)cc1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is CISPUPVUPCBSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-7-9-10-15-27-22(31)21(18-13-11-17(8-2)12-14-18)29(6)23(32)19(16-20(26)30)28-24(33)34-25(3,4)5/h11-14,19,21H,7-10,15-16H2,1-6H3,(H2,26,30)(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).