tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C25H41N3O4 — CID 18012580

IUPACtert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H41N3O4/c1-10-11-16-26-21(29)20(19-14-12-17(2)13-15-19)28(24(4,5)6)22(30)18(3)27-23(31)32-25(7,8)9/h12-15,18,20H,10-11,16H2,1-9H3,(H,26,29)(H,27,31)
InChIKeyAYMTZIFHCJRPFB-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012580) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012580
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H41N3O4/c1-10-11-16-26-21(29)20(19-14-12-17(2)13-15-19)28(24(4,5)6)22(30)18(3)27-23(31)32-25(7,8)9/h12-15,18,20H,10-11,16H2,1-9H3,(H,26,29)(H,27,31)
InChIKeyAYMTZIFHCJRPFB-UHFFFAOYSA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035380
tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012747
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013435
tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035382
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-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024145
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041185
tert-butyl N-[1-[2-methylbutan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013662
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042505
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041275
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18012531
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012580) is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AYMTZIFHCJRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-10-11-16-26-21(29)20(19-14-12-17(2)13-15-19)28(24(4,5)6)22(30)18(3)27-23(31)32-25(7,8)9/h12-15,18,20H,10-11,16H2,1-9H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).