tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C33H45N3O8S — CID 139686549

IUPACtert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3c(s2)CCN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C33H45N3O8S/c1-32(2,3)43-28(38)20-42-24-11-14-35(15-12-24)30(40)25(17-21-7-9-23(37)10-8-21)34-29(39)27-18-22-19-36(16-13-26(22)45-27)31(41)44-33(4,5)6/h7-10,18,24-25,37H,11-17,19-20H2,1-6H3,(H,34,39)/t25-/m0/s1
InChIKeyCWXDEDSMISILDX-VWLOTQADSA-N
MW643.80 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 139686549) has the molecular formula C33H45N3O8S and a molecular weight of 643.80 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID139686549
Molecular FormulaC33H45N3O8S
Molecular Weight643.80 g/mol
Exact Mass643.29
IUPAC Nametert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3c(s2)CCN(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C33H45N3O8S/c1-32(2,3)43-28(38)20-42-24-11-14-35(15-12-24)30(40)25(17-21-7-9-23(37)10-8-21)34-29(39)27-18-22-19-36(16-13-26(22)45-27)31(41)44-33(4,5)6/h7-10,18,24-25,37H,11-17,19-20H2,1-6H3,(H,34,39)/t25-/m0/s1
InChIKeyCWXDEDSMISILDX-VWLOTQADSA-N
XLogP4.44
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.80
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
4-[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1,3-dioxopropan-2-yl]oxypiperidine-1-carboxylic acid
CID 67568666
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 163801134
2-[1-[(2S)-2-[[2-(6-amino-2-pyridinyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 70190055
2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid
CID 70244384
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 139686549) is tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)COC1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3c(s2)CCN(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is CWXDEDSMISILDX-VWLOTQADSA-N. The full InChI is InChI=1S/C33H45N3O8S/c1-32(2,3)43-28(38)20-42-24-11-14-35(15-12-24)30(40)25(17-21-7-9-23(37)10-8-21)34-29(39)27-18-22-19-36(16-13-26(22)45-27)31(41)44-33(4,5)6/h7-10,18,24-25,37H,11-17,19-20H2,1-6H3,(H,34,39)/t25-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 643.80 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 139686549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).