tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H45N3O4 — CID 18042570

IUPACtert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C33H45N3O4/c1-9-11-12-17-22-36(31(38)28(23(3)4)35-32(39)40-33(6,7)8)29(26-20-15-14-19-25(26)10-2)30(37)34-27-21-16-13-18-24(27)5/h2,13-16,18-21,23,28-29H,9,11-12,17,22H2,1,3-8H3,(H,34,37)(H,35,39)
InChIKeyHVSXOJSXQVMEMN-UHFFFAOYSA-N
MW547.74 g/mol
LogP6.61
Rot. Bonds12

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18042570) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18042570
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C33H45N3O4/c1-9-11-12-17-22-36(31(38)28(23(3)4)35-32(39)40-33(6,7)8)29(26-20-15-14-19-25(26)10-2)30(37)34-27-21-16-13-18-24(27)5/h2,13-16,18-21,23,28-29H,9,11-12,17,22H2,1,3-8H3,(H,34,37)(H,35,39)
InChIKeyHVSXOJSXQVMEMN-UHFFFAOYSA-N
XLogP6.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043428
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042003
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043419
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043133
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037440
tert-butyl N-[1-[cyanomethyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038865
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041427
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014643
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043500
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041425
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025380
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18042570) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccccc1C)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HVSXOJSXQVMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-9-11-12-17-22-36(31(38)28(23(3)4)35-32(39)40-33(6,7)8)29(26-20-15-14-19-25(26)10-2)30(37)34-27-21-16-13-18-24(27)5/h2,13-16,18-21,23,28-29H,9,11-12,17,22H2,1,3-8H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 547.74 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).