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

C30H46N4O5 — CID 18054535

IUPACtert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H46N4O5/c1-7-10-12-13-16-20-34(28(37)24(21-25(31)35)33-29(38)39-30(4,5)6)26(27(36)32-19-11-8-2)23-18-15-14-17-22(23)9-3/h3,14-15,17-18,24,26H,7-8,10-13,16,19-21H2,1-2,4-6H3,(H2,31,35)(H,32,36)(H,33,38)
InChIKeyFEPKSWDBBONFJK-UHFFFAOYSA-N
MW542.72 g/mol
LogP4.19
Rot. Bonds16

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

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054535) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18054535
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC Nametert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H46N4O5/c1-7-10-12-13-16-20-34(28(37)24(21-25(31)35)33-29(38)39-30(4,5)6)26(27(36)32-19-11-8-2)23-18-15-14-17-22(23)9-3/h3,14-15,17-18,24,26H,7-8,10-13,16,19-21H2,1-2,4-6H3,(H2,31,35)(H,32,36)(H,33,38)
InChIKeyFEPKSWDBBONFJK-UHFFFAOYSA-N
XLogP4.19
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.19
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'}

Analyze tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049692
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014065
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]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211459
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-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054535) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is FEPKSWDBBONFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-7-10-12-13-16-20-34(28(37)24(21-25(31)35)33-29(38)39-30(4,5)6)26(27(36)32-19-11-8-2)23-18-15-14-17-22(23)9-3/h3,14-15,17-18,24,26H,7-8,10-13,16,19-21H2,1-2,4-6H3,(H2,31,35)(H,32,36)(H,33,38).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 542.72 g/mol, XLogP of 4.19, 16 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-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).