tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C26H42N4O5 — CID 18052750

IUPACtert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(CCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N4O5/c1-7-9-14-28-23(32)22(19-13-11-12-18(3)16-19)30(15-10-8-2)24(33)20(17-21(27)31)29-25(34)35-26(4,5)6/h11-13,16,20,22H,7-10,14-15,17H2,1-6H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyLZQKEGNWXGZYEP-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.35
Rot. Bonds13

About tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052750) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052750
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Nametert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(CCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N4O5/c1-7-9-14-28-23(32)22(19-13-11-12-18(3)16-19)30(15-10-8-2)24(33)20(17-21(27)31)29-25(34)35-26(4,5)6/h11-13,16,20,22H,7-10,14-15,17H2,1-6H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyLZQKEGNWXGZYEP-UHFFFAOYSA-N
XLogP3.35
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.35
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-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052872
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066145
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18051337
tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053922
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053605
tert-butyl N-[4-amino-1-[butyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052753
tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048760
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18064161
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-[1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052750) is tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1)N(CCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is LZQKEGNWXGZYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-7-9-14-28-23(32)22(19-13-11-12-18(3)16-19)30(15-10-8-2)24(33)20(17-21(27)31)29-25(34)35-26(4,5)6/h11-13,16,20,22H,7-10,14-15,17H2,1-6H3,(H2,27,31)(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 490.65 g/mol, XLogP of 3.35, 13 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-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).