pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate

C90H121N13O16 — CID 167688567

IUPACpyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OCc1ccccn1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1cccnc1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1ccncc1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1ccncc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/3C23H31N3O4.C21H28N4O4/c1-16(2)11-18(13-22(28)30-15-19-8-5-6-10-25-19)23(29)26-20(14-24)12-17-7-3-4-9-21(17)27;1-16(2)10-19(12-22(28)30-15-17-6-5-9-25-14-17)23(29)26-20(13-24)11-18-7-3-4-8-21(18)27;1-16(2)11-19(13-22(28)30-15-17-7-9-25-10-8-17)23(29)26-20(14-24)12-18-5-3-4-6-21(18)27;1-14(2)9-17(11-19(26)29-13-15-3-6-23-7-4-15)21(28)25-18(12-22)10-16-5-8-24-20(16)27/h5-6,8,10,16-18,20H,3-4,7,9,11-13,15H2,1-2H3,(H,26,29);5-6,9,14,16,18-20H,3-4,7-8,10-12,15H2,1-2H3,(H,26,29);7-10,16,18-20H,3-6,11-13,15H2,1-2H3,(H,26,29);3-4,6-7,14,16-18H,5,8-11,13H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,20-;2*18-,19+,20-;16-,17+,18-/m0000/s1
InChIKeyWOUWCCZEXPDMOV-GGRUEVMPSA-N
MW1641.03 g/mol
LogP11.72
Rot. Bonds40

About pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate

pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate (PubChem CID 167688567) has the molecular formula C90H121N13O16 and a molecular weight of 1641.03 g/mol. Its IUPAC name is pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate
PubChem CID167688567
Molecular FormulaC90H121N13O16
Molecular Weight1641.03 g/mol
Exact Mass1639.91
IUPAC Namepyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate
SMILESCC(C)C[C@H](CC(=O)OCc1ccccn1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1cccnc1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1ccncc1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1ccncc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/3C23H31N3O4.C21H28N4O4/c1-16(2)11-18(13-22(28)30-15-19-8-5-6-10-25-19)23(29)26-20(14-24)12-17-7-3-4-9-21(17)27;1-16(2)10-19(12-22(28)30-15-17-6-5-9-25-14-17)23(29)26-20(13-24)11-18-7-3-4-8-21(18)27;1-16(2)11-19(13-22(28)30-15-17-7-9-25-10-8-17)23(29)26-20(14-24)12-18-5-3-4-6-21(18)27;1-14(2)9-17(11-19(26)29-13-15-3-6-23-7-4-15)21(28)25-18(12-22)10-16-5-8-24-20(16)27/h5-6,8,10,16-18,20H,3-4,7,9,11-13,15H2,1-2H3,(H,26,29);5-6,9,14,16,18-20H,3-4,7-8,10-12,15H2,1-2H3,(H,26,29);7-10,16,18-20H,3-6,11-13,15H2,1-2H3,(H,26,29);3-4,6-7,14,16-18H,5,8-11,13H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,20-;2*18-,19+,20-;16-,17+,18-/m0000/s1
InChIKeyWOUWCCZEXPDMOV-GGRUEVMPSA-N
XLogP11.72
TPSA448.63 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.03
LogP ≤ 511.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167213521
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-4-methyl-2-(2-oxo-2-pyrrolidin-2-ylethyl)pentanamide
CID 165078541
(E)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-(2-methylpropyl)-4-oxo-6-phenylhex-5-enamide
CID 159188016
(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 157340956
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424338
(2R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069987
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methyl-2-[2-oxo-2-(4-propoxy-1H-indol-2-yl)ethyl]pentanamide
CID 162069988
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[2-[4-(difluoromethoxy)-1H-indol-2-yl]-2-oxoethyl]-4-methylpentanamide
CID 159682143
pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166149093
N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-imidazole-2-carboxamide
CID 167141632

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate?
The IUPAC name of pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate (CID 167688567) is pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate.
What is the SMILES notation for pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate?
The canonical SMILES for pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate is CC(C)C[C@H](CC(=O)OCc1ccccn1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1cccnc1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1ccncc1)C(=O)N[C@H](C#N)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)OCc1ccncc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate?
The InChIKey is WOUWCCZEXPDMOV-GGRUEVMPSA-N. The full InChI is InChI=1S/3C23H31N3O4.C21H28N4O4/c1-16(2)11-18(13-22(28)30-15-19-8-5-6-10-25-19)23(29)26-20(14-24)12-17-7-3-4-9-21(17)27;1-16(2)10-19(12-22(28)30-15-17-6-5-9-25-14-17)23(29)26-20(13-24)11-18-7-3-4-8-21(18)27;1-16(2)11-19(13-22(28)30-15-17-7-9-25-10-8-17)23(29)26-20(14-24)12-18-5-3-4-6-21(18)27;1-14(2)9-17(11-19(26)29-13-15-3-6-23-7-4-15)21(28)25-18(12-22)10-16-5-8-24-20(16)27/h5-6,8,10,16-18,20H,3-4,7,9,11-13,15H2,1-2H3,(H,26,29);5-6,9,14,16,18-20H,3-4,7-8,10-12,15H2,1-2H3,(H,26,29);7-10,16,18-20H,3-6,11-13,15H2,1-2H3,(H,26,29);3-4,6-7,14,16-18H,5,8-11,13H2,1-2H3,(H,24,27)(H,25,28)/t17-,18+,20-;2*18-,19+,20-;16-,17+,18-/m0000/s1.
What are the key properties of pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate?
pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate has a molecular weight of 1641.03 g/mol, XLogP of 11.72, 40 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-3-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]carbamoyl]-5-methylhexanoate;pyridin-4-ylmethyl (3R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 167688567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).