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

C25H40N4O6 — CID 18051641

IUPACtert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H40N4O6/c1-8-10-16(4)27-22(32)21(17-11-9-12-18(30)13-17)29(15(2)3)23(33)19(14-20(26)31)28-24(34)35-25(5,6)7/h9,11-13,15-16,19,21,30H,8,10,14H2,1-7H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyBGJFZUZULSRCIV-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.74
Rot. Bonds11

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

tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051641) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051641
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Nametert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H40N4O6/c1-8-10-16(4)27-22(32)21(17-11-9-12-18(30)13-17)29(15(2)3)23(33)19(14-20(26)31)28-24(34)35-25(5,6)7/h9,11-13,15-16,19,21,30H,8,10,14H2,1-7H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyBGJFZUZULSRCIV-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-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054206
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051071
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028841
tert-butyl N-[4-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051626
tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063896
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051646
tert-butyl N-[4-methyl-1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
CID 18045911
tert-butyl N-[1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011711
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054221
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054213
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052181
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050783

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051641) is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is BGJFZUZULSRCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-8-10-16(4)27-22(32)21(17-11-9-12-18(30)13-17)29(15(2)3)23(33)19(14-20(26)31)28-24(34)35-25(5,6)7/h9,11-13,15-16,19,21,30H,8,10,14H2,1-7H3,(H2,26,31)(H,27,32)(H,28,34).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-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-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).