methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate

C38H49N5O4S — CID 166724549

IUPACmethyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate
SMILESCOC(=O)CCCC[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1
InChIInChI=1S/C38H49N5O4S/c1-41-27-35(23-40-41)48(45,46)34-17-15-33(16-18-34)43-25-29(26-43)24-42-21-19-32(20-22-42)38(28-39,31-11-4-3-5-12-31)36-13-8-10-30(36)9-6-7-14-37(44)47-2/h3-5,11-12,15-18,23,27,29-30,32,36H,6-10,13-14,19-22,24-26H2,1-2H3/t30-,36-,38?/m0/s1
InChIKeyPKMZRIAUNRFBAV-RKYLDCNXSA-N
MW671.91 g/mol
LogP6.01
Rot. Bonds13

About methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate

methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate (PubChem CID 166724549) has the molecular formula C38H49N5O4S and a molecular weight of 671.91 g/mol. Its IUPAC name is methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate
PubChem CID166724549
Molecular FormulaC38H49N5O4S
Molecular Weight671.91 g/mol
Exact Mass671.35
IUPAC Namemethyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate
SMILESCOC(=O)CCCC[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1
InChIInChI=1S/C38H49N5O4S/c1-41-27-35(23-40-41)48(45,46)34-17-15-33(16-18-34)43-25-29(26-43)24-42-21-19-32(20-22-42)38(28-39,31-11-4-3-5-12-31)36-13-8-10-30(36)9-6-7-14-37(44)47-2/h3-5,11-12,15-18,23,27,29-30,32,36H,6-10,13-14,19-22,24-26H2,1-2H3/t30-,36-,38?/m0/s1
InChIKeyPKMZRIAUNRFBAV-RKYLDCNXSA-N
XLogP6.01
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
CID 156535565
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
CID 147044225
2-[(1R,2S)-2-(3-hydroxypropyl)cyclopentyl]-2-phenyl-2-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]acetonitrile
CID 156545252
N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
CID 166724129
[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid
CID 166720839
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
4-[3-[[4-[(S)-cyano-[(2S)-2-methoxycyclopentyl]-phenylmethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 145397349
methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate
CID 157058230
cyclopropyl 4-[3-[[4-(cyano-cyclopentyl-phenylmethyl)piperidin-1-yl]methyl]azetidin-1-yl]benzoate
CID 166724502
methyl N-[(1S,2R)-2-[cyano-(3-fluorophenyl)-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 156542465
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513694

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate?
The IUPAC name of methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate (CID 166724549) is methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate.
What is the SMILES notation for methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate?
The canonical SMILES for methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate is COC(=O)CCCC[C@H]1CCC[C@@H]1C(C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1.
What is the InChIKey of methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate?
The InChIKey is PKMZRIAUNRFBAV-RKYLDCNXSA-N. The full InChI is InChI=1S/C38H49N5O4S/c1-41-27-35(23-40-41)48(45,46)34-17-15-33(16-18-34)43-25-29(26-43)24-42-21-19-32(20-22-42)38(28-39,31-11-4-3-5-12-31)36-13-8-10-30(36)9-6-7-14-37(44)47-2/h3-5,11-12,15-18,23,27,29-30,32,36H,6-10,13-14,19-22,24-26H2,1-2H3/t30-,36-,38?/m0/s1.
What are the key properties of methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate?
methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate has a molecular weight of 671.91 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate is sourced from PubChem (CID 166724549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).