tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate

C44H48ClFN4O5 — CID 69352070

IUPACtert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate
SMILESCCCC(=O)NCc1ccc(N(C(=O)CN2CCC3(C=Cc4ccccc43)CC2)c2ccc(Cl)cc2Oc2cccc(CNC(=O)OC(C)(C)C)c2)cc1F
InChIInChI=1S/C44H48ClFN4O5/c1-5-9-40(51)47-28-32-14-16-34(26-37(32)46)50(41(52)29-49-22-20-44(21-23-49)19-18-31-11-6-7-13-36(31)44)38-17-15-33(45)25-39(38)54-35-12-8-10-30(24-35)27-48-42(53)55-43(2,3)4/h6-8,10-19,24-26H,5,9,20-23,27-29H2,1-4H3,(H,47,51)(H,48,53)
InChIKeyZFLFZOXABHLZQR-UHFFFAOYSA-N
MW767.34 g/mol
LogP9.44
Rot. Bonds12

About tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate (PubChem CID 69352070) has the molecular formula C44H48ClFN4O5 and a molecular weight of 767.34 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate
PubChem CID69352070
Molecular FormulaC44H48ClFN4O5
Molecular Weight767.34 g/mol
Exact Mass766.33
IUPAC Nametert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate
SMILESCCCC(=O)NCc1ccc(N(C(=O)CN2CCC3(C=Cc4ccccc43)CC2)c2ccc(Cl)cc2Oc2cccc(CNC(=O)OC(C)(C)C)c2)cc1F
InChIInChI=1S/C44H48ClFN4O5/c1-5-9-40(51)47-28-32-14-16-34(26-37(32)46)50(41(52)29-49-22-20-44(21-23-49)19-18-31-11-6-7-13-36(31)44)38-17-15-33(45)25-39(38)54-35-12-8-10-30(24-35)27-48-42(53)55-43(2,3)4/h6-8,10-19,24-26H,5,9,20-23,27-29H2,1-4H3,(H,47,51)(H,48,53)
InChIKeyZFLFZOXABHLZQR-UHFFFAOYSA-N
XLogP9.44
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.34
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate with MolForge

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Related Compounds

ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
CID 21072930
ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
CID 69352784
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
CID 69352573
CID 69352573
4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid
CID 69352843
4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid
CID 21073079
tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate
CID 139834477
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate
CID 91118872
tert-butyl N-[[3-[5-chloro-2-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]-5-phenylphenyl]phenoxy]phenyl]methyl]carbamate
CID 139834563
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate (CID 69352070) is tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate is CCCC(=O)NCc1ccc(N(C(=O)CN2CCC3(C=Cc4ccccc43)CC2)c2ccc(Cl)cc2Oc2cccc(CNC(=O)OC(C)(C)C)c2)cc1F.
What is the InChIKey of tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate?
The InChIKey is ZFLFZOXABHLZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClFN4O5/c1-5-9-40(51)47-28-32-14-16-34(26-37(32)46)50(41(52)29-49-22-20-44(21-23-49)19-18-31-11-6-7-13-36(31)44)38-17-15-33(45)25-39(38)54-35-12-8-10-30(24-35)27-48-42(53)55-43(2,3)4/h6-8,10-19,24-26H,5,9,20-23,27-29H2,1-4H3,(H,47,51)(H,48,53).
What are the key properties of tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate has a molecular weight of 767.34 g/mol, XLogP of 9.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-[4-[(butanoylamino)methyl]-3-fluoro-N-(2-spiro[indene-1,4'-piperidine]-1'-ylacetyl)anilino]-5-chlorophenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 69352070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).