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

C32H47N5O7S2 — CID 67562008

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C32H47N5O7S2/c1-31(2,3)43-29(39)26(34-46(41,42)27-8-7-21-45-27)22-33-28(38)23-9-11-24(12-10-23)35-17-19-36(20-18-35)25-13-15-37(16-14-25)30(40)44-32(4,5)6/h7-12,21,25-26,34H,13-20,22H2,1-6H3,(H,33,38)/t26-/m0/s1
InChIKeyOSNQNZFRPKAHOF-SANMLTNESA-N
MW677.89 g/mol
LogP3.69
Rot. Bonds9

About 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

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 (PubChem CID 67562008) has the molecular formula C32H47N5O7S2 and a molecular weight of 677.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67562008
Molecular FormulaC32H47N5O7S2
Molecular Weight677.89 g/mol
Exact Mass677.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C32H47N5O7S2/c1-31(2,3)43-29(39)26(34-46(41,42)27-8-7-21-45-27)22-33-28(38)23-9-11-24(12-10-23)35-17-19-36(20-18-35)25-13-15-37(16-14-25)30(40)44-32(4,5)6/h7-12,21,25-26,34H,13-20,22H2,1-6H3,(H,33,38)/t26-/m0/s1
InChIKeyOSNQNZFRPKAHOF-SANMLTNESA-N
XLogP3.69
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.89
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

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)-2-(3-methylbutanoylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 67604703
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
ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
CID 54422589
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 67720883
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 91185157
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of 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?
The InChIKey is OSNQNZFRPKAHOF-SANMLTNESA-N. The full InChI is InChI=1S/C32H47N5O7S2/c1-31(2,3)43-29(39)26(34-46(41,42)27-8-7-21-45-27)22-33-28(38)23-9-11-24(12-10-23)35-17-19-36(20-18-35)25-13-15-37(16-14-25)30(40)44-32(4,5)6/h7-12,21,25-26,34H,13-20,22H2,1-6H3,(H,33,38)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 677.89 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67562008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).