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

C26H38N4O5 — CID 18049692

IUPACtert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O5/c1-7-10-13-16-28-23(32)22(19-15-12-11-14-18(19)8-2)30(9-3)24(33)20(17-21(27)31)29-25(34)35-26(4,5)6/h2,11-12,14-15,20,22H,7,9-10,13,16-17H2,1,3-6H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyMUVXEBPIUZWVGG-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.63
Rot. Bonds12

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

tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049692) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049692
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nametert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O5/c1-7-10-13-16-28-23(32)22(19-15-12-11-14-18(19)8-2)30(9-3)24(33)20(17-21(27)31)29-25(34)35-26(4,5)6/h2,11-12,14-15,20,22H,7,9-10,13,16-17H2,1,3-6H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyMUVXEBPIUZWVGG-UHFFFAOYSA-N
XLogP2.63
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054535
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049688
tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026892
tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054252
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18053976
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053964
tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053963
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034017
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720
tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051398
tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054826
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18049692) is tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCCC)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-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is MUVXEBPIUZWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-7-10-13-16-28-23(32)22(19-15-12-11-14-18(19)8-2)30(9-3)24(33)20(17-21(27)31)29-25(34)35-26(4,5)6/h2,11-12,14-15,20,22H,7,9-10,13,16-17H2,1,3-6H3,(H2,27,31)(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 2.63, 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-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).