ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate

C33H52N4O5S — CID 67640743

IUPACethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C33H52N4O5S/c1-5-41-31(39)26-17-12-18-34-29(26)43-23-27(35-32(40)42-33(2,3)4)30(38)37-21-19-36(20-22-37)28(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h12,17-18,24-25,27-28H,5-11,13-16,19-23H2,1-4H3,(H,35,40)/t27-/m0/s1
InChIKeyWYAIUCAJTAPBEB-MHZLTWQESA-N
MW616.87 g/mol
LogP5.92
Rot. Bonds10

About ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate

ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate (PubChem CID 67640743) has the molecular formula C33H52N4O5S and a molecular weight of 616.87 g/mol. Its IUPAC name is ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
PubChem CID67640743
Molecular FormulaC33H52N4O5S
Molecular Weight616.87 g/mol
Exact Mass616.37
IUPAC Nameethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C33H52N4O5S/c1-5-41-31(39)26-17-12-18-34-29(26)43-23-27(35-32(40)42-33(2,3)4)30(38)37-21-19-36(20-22-37)28(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h12,17-18,24-25,27-28H,5-11,13-16,19-23H2,1-4H3,(H,35,40)/t27-/m0/s1
InChIKeyWYAIUCAJTAPBEB-MHZLTWQESA-N
XLogP5.92
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate (CID 67640743) is ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The InChIKey is WYAIUCAJTAPBEB-MHZLTWQESA-N. The full InChI is InChI=1S/C33H52N4O5S/c1-5-41-31(39)26-17-12-18-34-29(26)43-23-27(35-32(40)42-33(2,3)4)30(38)37-21-19-36(20-22-37)28(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h12,17-18,24-25,27-28H,5-11,13-16,19-23H2,1-4H3,(H,35,40)/t27-/m0/s1.
What are the key properties of ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate has a molecular weight of 616.87 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 67640743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).