tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C33H47N3O5 — CID 18210333

IUPACtert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H47N3O5/c1-8-11-20-36(29(30(38)34-23(4)13-9-2)26-15-12-14-24(10-3)21-26)31(39)28(35-32(40)41-33(5,6)7)22-25-16-18-27(37)19-17-25/h10,12,14-19,21,23,28-29,37H,3,8-9,11,13,20,22H2,1-2,4-7H3,(H,34,38)(H,35,40)
InChIKeyDBFKDQAOXYOEAI-UHFFFAOYSA-N
MW565.76 g/mol
LogP6.15
Rot. Bonds14

About tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210333) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID18210333
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC Nametert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H47N3O5/c1-8-11-20-36(29(30(38)34-23(4)13-9-2)26-15-12-14-24(10-3)21-26)31(39)28(35-32(40)41-33(5,6)7)22-25-16-18-27(37)19-17-25/h10,12,14-19,21,23,28-29,37H,3,8-9,11,13,20,22H2,1-2,4-7H3,(H,34,38)(H,35,40)
InChIKeyDBFKDQAOXYOEAI-UHFFFAOYSA-N
XLogP6.15
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212328
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212042
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047141
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058541
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211474
tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18210912
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212050
tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210339
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18210858
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213753
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18067601
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210333) is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DBFKDQAOXYOEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-8-11-20-36(29(30(38)34-23(4)13-9-2)26-15-12-14-24(10-3)21-26)31(39)28(35-32(40)41-33(5,6)7)22-25-16-18-27(37)19-17-25/h10,12,14-19,21,23,28-29,37H,3,8-9,11,13,20,22H2,1-2,4-7H3,(H,34,38)(H,35,40).
What are the key properties of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 565.76 g/mol, XLogP of 6.15, 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-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).