tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H49N3O5 — CID 18048810

IUPACtert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1
InChIInChI=1S/C33H49N3O5/c1-8-9-10-11-14-21-36(31(39)28(22-23(2)3)35-32(40)41-33(5,6)7)29(25-17-19-26(37)20-18-25)30(38)34-27-16-13-12-15-24(27)4/h12-13,15-20,23,28-29,37H,8-11,14,21-22H2,1-7H3,(H,34,38)(H,35,40)
InChIKeyNWPODHKYDNGKFG-UHFFFAOYSA-N
MW567.77 g/mol
LogP7.12
Rot. Bonds14

About tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048810) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18048810
Molecular FormulaC33H49N3O5
Molecular Weight567.77 g/mol
Exact Mass567.37
IUPAC Nametert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1
InChIInChI=1S/C33H49N3O5/c1-8-9-10-11-14-21-36(31(39)28(22-23(2)3)35-32(40)41-33(5,6)7)29(25-17-19-26(37)20-18-25)30(38)34-27-16-13-12-15-24(27)4/h12-13,15-20,23,28-29,37H,8-11,14,21-22H2,1-7H3,(H,34,38)(H,35,40)
InChIKeyNWPODHKYDNGKFG-UHFFFAOYSA-N
XLogP7.12
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047100
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048780
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049080
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047160
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035700
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215992
methyl 2-[[2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18048817
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048806
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047671
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060120
tert-butyl N-[1-[hexyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048244
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18212272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048810) is tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NWPODHKYDNGKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-8-9-10-11-14-21-36(31(39)28(22-23(2)3)35-32(40)41-33(5,6)7)29(25-17-19-26(37)20-18-25)30(38)34-27-16-13-12-15-24(27)4/h12-13,15-20,23,28-29,37H,8-11,14,21-22H2,1-7H3,(H,34,38)(H,35,40).
What are the key properties of tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 567.77 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).