tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate

C27H46N4O6 — CID 122425730

IUPACtert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate
SMILESCCCCCCOc1cc(OCCCCCNC(=O)OC(C)(C)C)c(C(=O)NCCNC)cc1C(N)=O
InChIInChI=1S/C27H46N4O6/c1-6-7-8-11-16-35-22-19-23(21(18-20(22)24(28)32)25(33)30-15-14-29-5)36-17-12-9-10-13-31-26(34)37-27(2,3)4/h18-19,29H,6-17H2,1-5H3,(H2,28,32)(H,30,33)(H,31,34)
InChIKeyYYKLSKPUAUURKJ-UHFFFAOYSA-N
MW522.69 g/mol
LogP3.77
Rot. Bonds18

About tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate

tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate (PubChem CID 122425730) has the molecular formula C27H46N4O6 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate
PubChem CID122425730
Molecular FormulaC27H46N4O6
Molecular Weight522.69 g/mol
Exact Mass522.34
IUPAC Nametert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate
SMILESCCCCCCOc1cc(OCCCCCNC(=O)OC(C)(C)C)c(C(=O)NCCNC)cc1C(N)=O
InChIInChI=1S/C27H46N4O6/c1-6-7-8-11-16-35-22-19-23(21(18-20(22)24(28)32)25(33)30-15-14-29-5)36-17-12-9-10-13-31-26(34)37-27(2,3)4/h18-19,29H,6-17H2,1-5H3,(H2,28,32)(H,30,33)(H,31,34)
InChIKeyYYKLSKPUAUURKJ-UHFFFAOYSA-N
XLogP3.77
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate (CID 122425730) is tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate is CCCCCCOc1cc(OCCCCCNC(=O)OC(C)(C)C)c(C(=O)NCCNC)cc1C(N)=O.
What is the InChIKey of tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate?
The InChIKey is YYKLSKPUAUURKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O6/c1-6-7-8-11-16-35-22-19-23(21(18-20(22)24(28)32)25(33)30-15-14-29-5)36-17-12-9-10-13-31-26(34)37-27(2,3)4/h18-19,29H,6-17H2,1-5H3,(H2,28,32)(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate?
tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate has a molecular weight of 522.69 g/mol, XLogP of 3.77, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-carbamoyl-5-hexoxy-2-[2-(methylamino)ethylcarbamoyl]phenoxy]pentyl]carbamate is sourced from PubChem (CID 122425730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).