tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate

C31H42N4O6S — CID 67604589

IUPACtert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)C(CNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NC(=O)c1cccs1
InChIInChI=1S/C31H42N4O6S/c1-31(2,3)41-30(39)35-17-13-22(14-18-35)21-11-15-34(16-12-21)24-9-7-23(8-10-24)27(36)32-20-25(29(38)40-4)33-28(37)26-6-5-19-42-26/h5-10,19,21-22,25H,11-18,20H2,1-4H3,(H,32,36)(H,33,37)
InChIKeySFHPHJXKGRNDHV-UHFFFAOYSA-N
MW598.77 g/mol
LogP4.31
Rot. Bonds8

About tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 67604589) has the molecular formula C31H42N4O6S and a molecular weight of 598.77 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID67604589
Molecular FormulaC31H42N4O6S
Molecular Weight598.77 g/mol
Exact Mass598.28
IUPAC Nametert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCOC(=O)C(CNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NC(=O)c1cccs1
InChIInChI=1S/C31H42N4O6S/c1-31(2,3)41-30(39)35-17-13-22(14-18-35)21-11-15-34(16-12-21)24-9-7-23(8-10-24)27(36)32-20-25(29(38)40-4)33-28(37)26-6-5-19-42-26/h5-10,19,21-22,25H,11-18,20H2,1-4H3,(H,32,36)(H,33,37)
InChIKeySFHPHJXKGRNDHV-UHFFFAOYSA-N
XLogP4.31
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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-[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-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
CID 46492559
tert-butyl 4-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 71630218
tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178949
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
methyl (2S)-2-[[2-bromo-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 59977247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 67604589) is tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate is COC(=O)C(CNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NC(=O)c1cccs1.
What is the InChIKey of tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is SFHPHJXKGRNDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6S/c1-31(2,3)41-30(39)35-17-13-22(14-18-35)21-11-15-34(16-12-21)24-9-7-23(8-10-24)27(36)32-20-25(29(38)40-4)33-28(37)26-6-5-19-42-26/h5-10,19,21-22,25H,11-18,20H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 598.77 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[[3-methoxy-3-oxo-2-(thiophene-2-carbonylamino)propyl]carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).