tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid

C46H81N7O6 — CID 160883503

IUPACtert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CC#N)CC2)C1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CC(=O)O)CC2)C1
InChIInChI=1S/C23H40N4O2.C23H41N3O4/c1-22(2,3)29-21(28)26-16-12-23(4,17-26)27-14-10-19(11-15-27)25-20-8-6-5-7-18(20)9-13-24;1-22(2,3)30-21(29)25-14-11-23(4,16-25)26-12-9-18(10-13-26)24-19-8-6-5-7-17(19)15-20(27)28/h18-20,25H,5-12,14-17H2,1-4H3;17-19,24H,5-16H2,1-4H3,(H,27,28)/t18-,20+,23?;17-,19+,23?/m11/s1
InChIKeySNIIGMXNTRKIOZ-YQESDRPDSA-N
MW828.20 g/mol
LogP7.39
Rot. Bonds9

About tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid

tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid (PubChem CID 160883503) has the molecular formula C46H81N7O6 and a molecular weight of 828.20 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Nametert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid
PubChem CID160883503
Molecular FormulaC46H81N7O6
Molecular Weight828.20 g/mol
Exact Mass827.62
IUPAC Nametert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CC#N)CC2)C1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CC(=O)O)CC2)C1
InChIInChI=1S/C23H40N4O2.C23H41N3O4/c1-22(2,3)29-21(28)26-16-12-23(4,17-26)27-14-10-19(11-15-27)25-20-8-6-5-7-18(20)9-13-24;1-22(2,3)30-21(29)25-14-11-23(4,16-25)26-12-9-18(10-13-26)24-19-8-6-5-7-17(19)15-20(27)28/h18-20,25H,5-12,14-17H2,1-4H3;17-19,24H,5-16H2,1-4H3,(H,27,28)/t18-,20+,23?;17-,19+,23?/m11/s1
InChIKeySNIIGMXNTRKIOZ-YQESDRPDSA-N
XLogP7.39
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.20
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid with MolForge

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Related Compounds

tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 3-[[2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 84598727
tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 129432896
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 4-[(2-methylthian-3-yl)amino]piperidine-1-carboxylate
CID 107241652
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl (3R,4S)-3-cyano-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 97342026
tert-butyl 6-[[3-(hydroxymethyl)cyclobutyl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 154776091
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
tert-butyl 4-[[(1-methylcyclopentyl)methylamino]methyl]piperidine-1-carboxylate
CID 103730249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid?
The IUPAC name of tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid (CID 160883503) is tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid?
The canonical SMILES for tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CC#N)CC2)C1.CC(C)(C)OC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3CC(=O)O)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid?
The InChIKey is SNIIGMXNTRKIOZ-YQESDRPDSA-N. The full InChI is InChI=1S/C23H40N4O2.C23H41N3O4/c1-22(2,3)29-21(28)26-16-12-23(4,17-26)27-14-10-19(11-15-27)25-20-8-6-5-7-18(20)9-13-24;1-22(2,3)30-21(29)25-14-11-23(4,16-25)26-12-9-18(10-13-26)24-19-8-6-5-7-17(19)15-20(27)28/h18-20,25H,5-12,14-17H2,1-4H3;17-19,24H,5-16H2,1-4H3,(H,27,28)/t18-,20+,23?;17-,19+,23?/m11/s1.
What are the key properties of tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid?
tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid has a molecular weight of 828.20 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[(1S,2R)-2-(cyanomethyl)cyclohexyl]amino]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;2-[(1R,2S)-2-[[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidin-4-yl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 160883503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).