methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate

C32H38N4O5S — CID 67641487

IUPACmethyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H38N4O5S/c1-32(2,3)41-31(39)34-26(22-42-28-25(30(38)40-4)16-11-17-33-28)29(37)36-20-18-35(19-21-36)27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,26-27H,18-22H2,1-4H3,(H,34,39)/t26-/m0/s1
InChIKeyWRNPYNSTVOHXOF-SANMLTNESA-N
MW590.75 g/mol
LogP4.79
Rot. Bonds9

About methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate

methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate (PubChem CID 67641487) has the molecular formula C32H38N4O5S and a molecular weight of 590.75 g/mol. Its IUPAC name is methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
PubChem CID67641487
Molecular FormulaC32H38N4O5S
Molecular Weight590.75 g/mol
Exact Mass590.26
IUPAC Namemethyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H38N4O5S/c1-32(2,3)41-31(39)34-26(22-42-28-25(30(38)40-4)16-11-17-33-28)29(37)36-20-18-35(19-21-36)27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,26-27H,18-22H2,1-4H3,(H,34,39)/t26-/m0/s1
InChIKeyWRNPYNSTVOHXOF-SANMLTNESA-N
XLogP4.79
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(2R)-3-[4-(dicyclohexylmethyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
CID 67640743
methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
CID 67641638
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
CID 23540176
2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 67641433
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 22854857
tert-butyl N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 58651195
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate
CID 54333887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate (CID 67641487) is methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate is COC(=O)c1cccnc1SC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
The InChIKey is WRNPYNSTVOHXOF-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N4O5S/c1-32(2,3)41-31(39)34-26(22-42-28-25(30(38)40-4)16-11-17-33-28)29(37)36-20-18-35(19-21-36)27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-17,26-27H,18-22H2,1-4H3,(H,34,39)/t26-/m0/s1.
What are the key properties of methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate?
methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate has a molecular weight of 590.75 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 67641487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).