tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C25H40N4O6 — CID 18064478

IUPACtert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIInChI=1S/C25H40N4O6/c1-8-16(4)29(21(22(32)27-15(2)3)17-9-11-18(30)12-10-17)23(33)19(13-14-20(26)31)28-24(34)35-25(5,6)7/h9-12,15-16,19,21,30H,8,13-14H2,1-7H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyBSIQRSWOGHWPEH-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.74
Rot. Bonds11

About tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064478) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18064478
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Nametert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIInChI=1S/C25H40N4O6/c1-8-16(4)29(21(22(32)27-15(2)3)17-9-11-18(30)12-10-17)23(33)19(13-14-20(26)31)28-24(34)35-25(5,6)7/h9-12,15-16,19,21,30H,8,13-14H2,1-7H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyBSIQRSWOGHWPEH-UHFFFAOYSA-N
XLogP2.74
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063053
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064553
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18064490
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058778
tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065621
tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065903
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063058
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064455
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059918
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062168
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064470
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064478) is tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is BSIQRSWOGHWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-8-16(4)29(21(22(32)27-15(2)3)17-9-11-18(30)12-10-17)23(33)19(13-14-20(26)31)28-24(34)35-25(5,6)7/h9-12,15-16,19,21,30H,8,13-14H2,1-7H3,(H2,26,31)(H,27,32)(H,28,34).
What are the key properties of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).