tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

C32H42ClN3O4 — CID 18014627

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H42ClN3O4/c1-8-10-11-12-13-21-36(30(38)23(4)34-31(39)40-32(5,6)7)28(25-19-17-24(9-2)18-20-25)29(37)35-27-22(3)15-14-16-26(27)33/h2,14-20,23,28H,8,10-13,21H2,1,3-7H3,(H,34,39)(H,35,37)
InChIKeyHDYQBYVCZSNTNQ-UHFFFAOYSA-N
MW568.16 g/mol
LogP7.02
Rot. Bonds12

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014627) has the molecular formula C32H42ClN3O4 and a molecular weight of 568.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014627
Molecular FormulaC32H42ClN3O4
Molecular Weight568.16 g/mol
Exact Mass567.29
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H42ClN3O4/c1-8-10-11-12-13-21-36(30(38)23(4)34-31(39)40-32(5,6)7)28(25-19-17-24(9-2)18-20-25)29(37)35-27-22(3)15-14-16-26(27)33/h2,14-20,23,28H,8,10-13,21H2,1,3-7H3,(H,34,39)(H,35,37)
InChIKeyHDYQBYVCZSNTNQ-UHFFFAOYSA-N
XLogP7.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.16
LogP ≤ 57.02
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-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014055
tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035717
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212304
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014927
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014162
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022892
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011208
tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030017
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043367
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013397
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043022
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (CID 18014627) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HDYQBYVCZSNTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O4/c1-8-10-11-12-13-21-36(30(38)23(4)34-31(39)40-32(5,6)7)28(25-19-17-24(9-2)18-20-25)29(37)35-27-22(3)15-14-16-26(27)33/h2,14-20,23,28H,8,10-13,21H2,1,3-7H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 568.16 g/mol, XLogP of 7.02, 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-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).