tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid

C87H103N7O7 — CID 158737894

IUPACtert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid
SMILESCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CNCc1cccnc1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.C[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)N(C)Cc3cccnc3)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O3.C27H30N2O2.C21H24O2.C7H10N2/c1-23(26-11-7-6-8-12-26)29-18-17-28(35(29)31(37)38-32(2,3)4)20-24-13-15-27(16-14-24)30(36)34(5)22-25-10-9-19-33-21-25;1-29(19-22-6-5-15-28-18-22)27(31)24-12-9-20(10-13-24)16-21-11-14-25(17-21)26(30)23-7-3-2-4-8-23;1-15(18-5-3-2-4-6-18)20-12-9-17(14-20)13-16-7-10-19(11-8-16)21(22)23;1-8-5-7-3-2-4-9-6-7/h6-16,19,21,23,28-29H,17-18,20,22H2,1-5H3;2-10,12-13,15,18,21,25-26,30H,11,14,16-17,19H2,1H3;2-8,10-11,15,17,20H,9,12-14H2,1H3,(H,22,23);2-4,6,8H,5H2,1H3/t23-,28+,29-;21-,25-,26+;15-,17?,20+;/m101./s1
InChIKeyILXKCWFDBRZBKP-RSELDLONSA-N
MW1358.82 g/mol
LogP17.46
Rot. Bonds21

About tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid

tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid (PubChem CID 158737894) has the molecular formula C87H103N7O7 and a molecular weight of 1358.82 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid
PubChem CID158737894
Molecular FormulaC87H103N7O7
Molecular Weight1358.82 g/mol
Exact Mass1357.79
IUPAC Nametert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid
SMILESCN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CNCc1cccnc1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.C[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)N(C)Cc3cccnc3)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O3.C27H30N2O2.C21H24O2.C7H10N2/c1-23(26-11-7-6-8-12-26)29-18-17-28(35(29)31(37)38-32(2,3)4)20-24-13-15-27(16-14-24)30(36)34(5)22-25-10-9-19-33-21-25;1-29(19-22-6-5-15-28-18-22)27(31)24-12-9-20(10-13-24)16-21-11-14-25(17-21)26(30)23-7-3-2-4-8-23;1-15(18-5-3-2-4-6-18)20-12-9-17(14-20)13-16-7-10-19(11-8-16)21(22)23;1-8-5-7-3-2-4-9-6-7/h6-16,19,21,23,28-29H,17-18,20,22H2,1-5H3;2-10,12-13,15,18,21,25-26,30H,11,14,16-17,19H2,1H3;2-8,10-11,15,17,20H,9,12-14H2,1H3,(H,22,23);2-4,6,8H,5H2,1H3/t23-,28+,29-;21-,25-,26+;15-,17?,20+;/m101./s1
InChIKeyILXKCWFDBRZBKP-RSELDLONSA-N
XLogP17.46
TPSA178.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.82
LogP ≤ 517.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606
N-cyclopropyl-N-(4-propylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;4-[[ethyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]methyl]benzoic acid;[(2R)-2-methylpiperidin-1-yl]-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]methanone;bis(N-methyl-N-(4-pyridin-3-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide)
CID 158778342
methyl 3-(6-methyl-3-pyridinyl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate;4-[3-methyl-5-(trifluoromethyl)phenyl]-3-(6-oxo-1H-pyridin-3-yl)benzoic acid;5-[2-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-pyridin-3-ylpyrrolidine-1-carbonyl)phenyl]-1H-pyridin-2-one
CID 160749528
N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid
CID 68731223
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 118004116
Tert-butyl 2-[hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 123556436
Tert-butyl 2-[(6-cyclopropyl-3-pyridinyl)-hydroxymethyl]-5-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 123923838
tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;2-[(2-fluoro-3-pyridinyl)methylamino]ethanol;bis(N-[(2-fluoro-3-pyridinyl)methyl]-N-(2-hydroxyethyl)-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]benzamide);4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen
CID 157220086
lithium;bis(5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid);methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate;hydroxide
CID 157311445
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(3-morpholin-4-ylpropylcarbamoyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxopropylcarbamoyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-piperidin-1-ylethylcarbamoyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(dimethylamino)-2-pyridin-3-ylethyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 157540742
1-[4-(aminomethyl)phenyl]-5-pyridin-3-ylpentan-3-one;benzoic acid;ethane;methane;N-[[4-(3-oxo-5-pyridin-3-ylpentyl)phenyl]methyl]benzamide
CID 157606215

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid?
The IUPAC name of tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid (CID 158737894) is tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid.
What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid?
The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid is CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CNCc1cccnc1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.C[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)N(C)Cc3cccnc3)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid?
The InChIKey is ILXKCWFDBRZBKP-RSELDLONSA-N. The full InChI is InChI=1S/C32H39N3O3.C27H30N2O2.C21H24O2.C7H10N2/c1-23(26-11-7-6-8-12-26)29-18-17-28(35(29)31(37)38-32(2,3)4)20-24-13-15-27(16-14-24)30(36)34(5)22-25-10-9-19-33-21-25;1-29(19-22-6-5-15-28-18-22)27(31)24-12-9-20(10-13-24)16-21-11-14-25(17-21)26(30)23-7-3-2-4-8-23;1-15(18-5-3-2-4-6-18)20-12-9-17(14-20)13-16-7-10-19(11-8-16)21(22)23;1-8-5-7-3-2-4-9-6-7/h6-16,19,21,23,28-29H,17-18,20,22H2,1-5H3;2-10,12-13,15,18,21,25-26,30H,11,14,16-17,19H2,1H3;2-8,10-11,15,17,20H,9,12-14H2,1H3,(H,22,23);2-4,6,8H,5H2,1H3/t23-,28+,29-;21-,25-,26+;15-,17?,20+;/m101./s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid?
tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid has a molecular weight of 1358.82 g/mol, XLogP of 17.46, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid is sourced from PubChem (CID 158737894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).