tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate

C32H39N9O8 — CID 140582565

IUPACtert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)c2cc(Oc3ccc(/C(N)=N/O)cn3)cc(Oc3ccc(/C(N)=N/O)cn3)c2)CC1
InChIInChI=1S/C32H39N9O8/c1-32(2,3)49-31(44)35-10-4-5-27(42)40-11-13-41(14-12-40)30(43)22-15-23(47-25-8-6-20(18-36-25)28(33)38-45)17-24(16-22)48-26-9-7-21(19-37-26)29(34)39-46/h6-9,15-19,45-46H,4-5,10-14H2,1-3H3,(H2,33,38)(H2,34,39)(H,35,44)
InChIKeyYTZGBBDXPWTWRJ-UHFFFAOYSA-N
MW677.72 g/mol
LogP2.84
Rot. Bonds11

About tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 140582565) has the molecular formula C32H39N9O8 and a molecular weight of 677.72 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID140582565
Molecular FormulaC32H39N9O8
Molecular Weight677.72 g/mol
Exact Mass677.29
IUPAC Nametert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)c2cc(Oc3ccc(/C(N)=N/O)cn3)cc(Oc3ccc(/C(N)=N/O)cn3)c2)CC1
InChIInChI=1S/C32H39N9O8/c1-32(2,3)49-31(44)35-10-4-5-27(42)40-11-13-41(14-12-40)30(43)22-15-23(47-25-8-6-20(18-36-25)28(33)38-45)17-24(16-22)48-26-9-7-21(19-37-26)29(34)39-46/h6-9,15-19,45-46H,4-5,10-14H2,1-3H3,(H2,33,38)(H2,34,39)(H,35,44)
InChIKeyYTZGBBDXPWTWRJ-UHFFFAOYSA-N
XLogP2.84
TPSA240.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
CID 50986503
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 9068973
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
CID 66818313
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate (CID 140582565) is tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)c2cc(Oc3ccc(/C(N)=N/O)cn3)cc(Oc3ccc(/C(N)=N/O)cn3)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is YTZGBBDXPWTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O8/c1-32(2,3)49-31(44)35-10-4-5-27(42)40-11-13-41(14-12-40)30(43)22-15-23(47-25-8-6-20(18-36-25)28(33)38-45)17-24(16-22)48-26-9-7-21(19-37-26)29(34)39-46/h6-9,15-19,45-46H,4-5,10-14H2,1-3H3,(H2,33,38)(H2,34,39)(H,35,44).
What are the key properties of tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 677.72 g/mol, XLogP of 2.84, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[3,5-bis[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]benzoyl]piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 140582565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).