(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid

C54H73N9O7 — CID 157147783

IUPAC(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccnc1.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)c3cccnc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCNC2)nc2ccccc21
InChIInChI=1S/C25H32N4O2.C16H23N3O.C13H18N2O4/c1-19(20-8-5-12-26-17-20)16-24(30)28-13-6-9-21(18-28)25-27-22-10-3-4-11-23(22)29(25)14-7-15-31-2;1-20-11-5-10-19-15-8-3-2-7-14(15)18-16(19)13-6-4-9-17-12-13;1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h3-5,8,10-12,17,19,21H,6-7,9,13-16,18H2,1-2H3;2-3,7-8,13,17H,4-6,9-12H2,1H3;4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t19-,21+;13-;10-/m010/s1
InChIKeyAKXBVIKNEZKAOE-NRHOQOAXSA-N
MW960.23 g/mol
LogP9.03
Rot. Bonds17

About (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid

(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 157147783) has the molecular formula C54H73N9O7 and a molecular weight of 960.23 g/mol. Its IUPAC name is (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID157147783
Molecular FormulaC54H73N9O7
Molecular Weight960.23 g/mol
Exact Mass959.56
IUPAC Name(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccnc1.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)c3cccnc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCNC2)nc2ccccc21
InChIInChI=1S/C25H32N4O2.C16H23N3O.C13H18N2O4/c1-19(20-8-5-12-26-17-20)16-24(30)28-13-6-9-21(18-28)25-27-22-10-3-4-11-23(22)29(25)14-7-15-31-2;1-20-11-5-10-19-15-8-3-2-7-14(15)18-16(19)13-6-4-9-17-12-13;1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h3-5,8,10-12,17,19,21H,6-7,9,13-16,18H2,1-2H3;2-3,7-8,13,17H,4-6,9-12H2,1H3;4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t19-,21+;13-;10-/m010/s1
InChIKeyAKXBVIKNEZKAOE-NRHOQOAXSA-N
XLogP9.03
TPSA187.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.23
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

7-[[5-[(3S)-3-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]-2-pyridyl]-amino]-4-(8-methylimidazo [1,2-a]pyridin-3-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156162984
7-[[5-[(3S)-3-(1-hydroxy-1-methyl-ethyl)-1-piperipyl]-2-pyridyl]-amino]-4-imidazo[1,2-a]pyridin-3-yl-2.3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156163601
7-[[5-[(3R)-3-(1-hydroxy-1-methyl-ethyl)-1-piperidyl]-2-pyridyl]-amino]-4-imidazo[1,2-a]pyridin-3-yl-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156164053
tert-butyl N-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791950
tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791958
(Z)-2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]-1-(1-pyridin-2-ylpiperidin-4-yl)piperidin-2-yl]but-2-enedioic acid
CID 89652345
5-(1H-benzimidazol-2-yl)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid
CID 122601406
5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid
CID 122601407
2-[4-[5-[6-[2-[2-[2-[4-(carboxymethyl)cyclohexyl]oxypyrimidin-5-yl]-5-(5,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]ethyl]-5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
CID 123640105
tert-butyl 4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 156164166
tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;pyrazine-2-carbonitrile;pyrazin-2-ylmethanamine;3-(trifluoromethyl)imidazo[1,5-a]pyrazine;3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine;2,2,2-trifluoro-N-(pyrazin-2-ylmethyl)acetamide
CID 158826165
Tert-butyl 4-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]cyclohexyl]-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 176016252

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid (CID 157147783) is (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccnc1.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)c3cccnc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCNC2)nc2ccccc21.
What is the InChIKey of (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is AKXBVIKNEZKAOE-NRHOQOAXSA-N. The full InChI is InChI=1S/C25H32N4O2.C16H23N3O.C13H18N2O4/c1-19(20-8-5-12-26-17-20)16-24(30)28-13-6-9-21(18-28)25-27-22-10-3-4-11-23(22)29(25)14-7-15-31-2;1-20-11-5-10-19-15-8-3-2-7-14(15)18-16(19)13-6-4-9-17-12-13;1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h3-5,8,10-12,17,19,21H,6-7,9,13-16,18H2,1-2H3;2-3,7-8,13,17H,4-6,9-12H2,1H3;4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t19-,21+;13-;10-/m010/s1.
What are the key properties of (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 960.23 g/mol, XLogP of 9.03, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one;1-(3-methoxypropyl)-2-[(3R)-piperidin-3-yl]benzimidazole;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 157147783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).