tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

C26H42N4O5 — CID 18049737

IUPACtert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N4O5/c1-8-10-11-12-28-23(32)22(19-14-17(3)13-18(4)15-19)30(9-2)24(33)20(16-21(27)31)29-25(34)35-26(5,6)7/h13-15,20,22H,8-12,16H2,1-7H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyLMQQABYRSANGND-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.27
Rot. Bonds12

About tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049737) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049737
Molecular FormulaC26H42N4O5
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Nametert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N4O5/c1-8-10-11-12-28-23(32)22(19-14-17(3)13-18(4)15-19)30(9-2)24(33)20(16-21(27)31)29-25(34)35-26(5,6)7/h13-15,20,22H,8-12,16H2,1-7H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyLMQQABYRSANGND-UHFFFAOYSA-N
XLogP3.27
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.27
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
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18049747
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050877
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18054877
tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052750
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-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051372
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-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047742
tert-butyl N-[4-amino-1-[butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052902
tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061197
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036910

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049737) is tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is LMQQABYRSANGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-8-10-11-12-28-23(32)22(19-14-17(3)13-18(4)15-19)30(9-2)24(33)20(16-21(27)31)29-25(34)35-26(5,6)7/h13-15,20,22H,8-12,16H2,1-7H3,(H2,27,31)(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 490.65 g/mol, XLogP of 3.27, 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-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).