tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate

C36H44N4O7 — CID 69113426

IUPACtert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)C(Cc2ccc(Oc3ccc(CC(OCc4ccccc4)C(N)=O)cc3)cc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H44N4O7/c1-25(41)39-18-20-40(21-19-39)34(43)31(38-35(44)47-36(2,3)4)22-26-10-14-29(15-11-26)46-30-16-12-27(13-17-30)23-32(33(37)42)45-24-28-8-6-5-7-9-28/h5-17,31-32H,18-24H2,1-4H3,(H2,37,42)(H,38,44)
InChIKeyRTDZWYKLDAOLQH-UHFFFAOYSA-N
MW644.77 g/mol
LogP4.22
Rot. Bonds12

About tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 69113426) has the molecular formula C36H44N4O7 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID69113426
Molecular FormulaC36H44N4O7
Molecular Weight644.77 g/mol
Exact Mass644.32
IUPAC Nametert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)C(Cc2ccc(Oc3ccc(CC(OCc4ccccc4)C(N)=O)cc3)cc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H44N4O7/c1-25(41)39-18-20-40(21-19-39)34(43)31(38-35(44)47-36(2,3)4)22-26-10-14-29(15-11-26)46-30-16-12-27(13-17-30)23-32(33(37)42)45-24-28-8-6-5-7-9-28/h5-17,31-32H,18-24H2,1-4H3,(H2,37,42)(H,38,44)
InChIKeyRTDZWYKLDAOLQH-UHFFFAOYSA-N
XLogP4.22
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.77
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(1-amino-1-oxo-3-phenylmethoxypropan-2-yl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69113427
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
CID 59751132
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 59123920
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(phenylmethoxycarbamoyl)phenoxy]phenyl]propanoate
CID 59838524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 69113426) is tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate is CC(=O)N1CCN(C(=O)C(Cc2ccc(Oc3ccc(CC(OCc4ccccc4)C(N)=O)cc3)cc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is RTDZWYKLDAOLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O7/c1-25(41)39-18-20-40(21-19-39)34(43)31(38-35(44)47-36(2,3)4)22-26-10-14-29(15-11-26)46-30-16-12-27(13-17-30)23-32(33(37)42)45-24-28-8-6-5-7-9-28/h5-17,31-32H,18-24H2,1-4H3,(H2,37,42)(H,38,44).
What are the key properties of tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69113426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).