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

C117H145N9O9 — CID 158798335

IUPACtert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid
SMILESC.C.C.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.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
InChIInChI=1S/C32H39N3O3.2C27H30N2O2.C21H24O2.C7H10N2.3CH4/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;2*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*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;3*1H4/t23-,28+,29-;2*21-,25-,26+;15-,17?,20+;;;;/m1001..../s1
InChIKeyITDNENVCTGYOMO-VQVQKICASA-N
MW1821.50 g/mol
LogP24.42
Rot. Bonds28

About tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid (PubChem CID 158798335) has the molecular formula C117H145N9O9 and a molecular weight of 1821.50 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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid
PubChem CID158798335
Molecular FormulaC117H145N9O9
Molecular Weight1821.50 g/mol
Exact Mass1820.12
IUPAC Nametert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid
SMILESC.C.C.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.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
InChIInChI=1S/C32H39N3O3.2C27H30N2O2.C21H24O2.C7H10N2.3CH4/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;2*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*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;3*1H4/t23-,28+,29-;2*21-,25-,26+;15-,17?,20+;;;;/m1001..../s1
InChIKeyITDNENVCTGYOMO-VQVQKICASA-N
XLogP24.42
TPSA231.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.50
LogP ≤ 524.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
CID 157734000
CID 157734000
CID 157968308
CID 157968308
CID 158328149
CID 158328149
CID 158368099
CID 158368099
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
CID 158429360
N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-3-pyridin-4-ylbenzamide;N-[(1S)-1-[3-(cyclopentylcarbamoyl)phenyl]-2-hydroxyethyl]-5-pyridin-4-yl-2H-pyrrole-3-carboxamide;N-[(1-ethylpiperidin-4-yl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-propan-2-ylbenzamide;N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 158468899
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;methane;N-methyl-1-pyridin-3-ylmethanamine;molecular hydrogen
CID 158610851
tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;4-[[(3S)-3-[(1S)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]cyclopentyl]methyl]benzoic acid;4-[[(1R,3S)-3-[(S)-(6-chloro-5-methyl-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide;N-methyl-1-pyridin-3-ylmethanamine;sulfane
CID 158617924
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide;N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methylbenzamide;N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-N-methyl-4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzamide;N-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-amine
CID 158620515

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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid (CID 158798335) is tert-butyl (2S,5R)-2-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]-5-[(1R)-1-phenylethyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid is C.C.C.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid?
The InChIKey is ITDNENVCTGYOMO-VQVQKICASA-N. The full InChI is InChI=1S/C32H39N3O3.2C27H30N2O2.C21H24O2.C7H10N2.3CH4/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;2*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*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;3*1H4/t23-,28+,29-;2*21-,25-,26+;15-,17?,20+;;;;/m1001..../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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid has a molecular weight of 1821.50 g/mol, XLogP of 24.42, 28 rotatable bonds, 4 hydrogen bond donors, and 13 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;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide);methane;N-methyl-1-pyridin-3-ylmethanamine;4-[[(3S)-3-[(1S)-1-phenylethyl]cyclopentyl]methyl]benzoic acid is sourced from PubChem (CID 158798335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).