tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

C35H47N3O4 — CID 18014731

IUPACtert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1C
InChIInChI=1S/C35H47N3O4/c1-8-9-10-11-14-22-38(33(40)26(4)36-34(41)42-35(5,6)7)31(30-19-15-16-24(2)25(30)3)32(39)37-29-21-20-27-17-12-13-18-28(27)23-29/h12-13,15-21,23,26,31H,8-11,14,22H2,1-7H3,(H,36,41)(H,37,39)
InChIKeyBLMUBCTVOGUZLW-UHFFFAOYSA-N
MW573.78 g/mol
LogP7.85
Rot. Bonds12

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014731) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014731
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Nametert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1C
InChIInChI=1S/C35H47N3O4/c1-8-9-10-11-14-22-38(33(40)26(4)36-34(41)42-35(5,6)7)31(30-19-15-16-24(2)25(30)3)32(39)37-29-21-20-27-17-12-13-18-28(27)23-29/h12-13,15-21,23,26,31H,8-11,14,22H2,1-7H3,(H,36,41)(H,37,39)
InChIKeyBLMUBCTVOGUZLW-UHFFFAOYSA-N
XLogP7.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043516
tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054631
tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053491
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015001
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014971
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014176
tert-butyl N-[1-[hexyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014041
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014839
tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
CID 18047611
tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18036211
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011401
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (CID 18014731) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BLMUBCTVOGUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-8-9-10-11-14-22-38(33(40)26(4)36-34(41)42-35(5,6)7)31(30-19-15-16-24(2)25(30)3)32(39)37-29-21-20-27-17-12-13-18-28(27)23-29/h12-13,15-21,23,26,31H,8-11,14,22H2,1-7H3,(H,36,41)(H,37,39).
What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 573.78 g/mol, XLogP of 7.85, 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-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).