tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate

C33H53N5O6 — CID 67604703

IUPACtert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)CC(=O)N[C@@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H53N5O6/c1-23(2)21-28(39)35-27(30(41)43-32(3,4)5)22-34-29(40)24-9-11-25(12-10-24)36-17-19-37(20-18-36)26-13-15-38(16-14-26)31(42)44-33(6,7)8/h9-12,23,26-27H,13-22H2,1-8H3,(H,34,40)(H,35,39)/t27-/m0/s1
InChIKeyWJCKGZMFCHZGQS-MHZLTWQESA-N
MW615.82 g/mol
LogP3.81
Rot. Bonds9

About tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67604703) has the molecular formula C33H53N5O6 and a molecular weight of 615.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID67604703
Molecular FormulaC33H53N5O6
Molecular Weight615.82 g/mol
Exact Mass615.40
IUPAC Nametert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)CC(=O)N[C@@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H53N5O6/c1-23(2)21-28(39)35-27(30(41)43-32(3,4)5)22-34-29(40)24-9-11-25(12-10-24)36-17-19-37(20-18-36)26-13-15-38(16-14-26)31(42)44-33(6,7)8/h9-12,23,26-27H,13-22H2,1-8H3,(H,34,40)(H,35,39)/t27-/m0/s1
InChIKeyWJCKGZMFCHZGQS-MHZLTWQESA-N
XLogP3.81
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 67562105
tert-butyl 4-[4-[4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylsulfonylamino)propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 67562008
tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 67604589
tert-butyl 4-[1-[4-[[(2S)-3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 67604592
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
CID 54422589
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 91410448
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935
tert-butyl 4-[4-[4-(dimethylcarbamoyl)-3,5-difluorophenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 166085395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate (CID 67604703) is tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate is CC(C)CC(=O)N[C@@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is WJCKGZMFCHZGQS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H53N5O6/c1-23(2)21-28(39)35-27(30(41)43-32(3,4)5)22-34-29(40)24-9-11-25(12-10-24)36-17-19-37(20-18-36)26-13-15-38(16-14-26)31(42)44-33(6,7)8/h9-12,23,26-27H,13-22H2,1-8H3,(H,34,40)(H,35,39)/t27-/m0/s1.
What are the key properties of tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 615.82 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[(2S)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).