methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate

C122H149N11O12 — CID 90716609

IUPACmethyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
SMILESC=C(N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.COC(=O)C(CCC1CCCNC1)C(C)NC(=O)c1ccc(-c2ccccc2)cc1.COC(=O)[C@H](CCC1CCNCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C33H40N4O3.C33H40N2O3.C31H37N3O3.C25H32N2O3/c1-24(34)37-21-18-26(19-22-37)10-16-30(33(39)40-2)31(17-11-25-7-4-3-5-8-25)36-32(38)28-14-12-27(13-15-28)29-9-6-20-35-23-29;1-38-33(37)30(16-8-14-25-10-4-2-5-11-25)31(22-17-26-12-6-3-7-13-26)35-32(36)28-20-18-27(19-21-28)29-15-9-23-34-24-29;1-37-31(36)28(15-9-24-17-20-32-21-18-24)29(16-10-23-6-3-2-4-7-23)34-30(35)26-13-11-25(12-14-26)27-8-5-19-33-22-27;1-18(23(25(29)30-2)15-10-19-7-6-16-26-17-19)27-24(28)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-9,12-15,20,23,26,30-31H,1,10-11,16-19,21-22,34H2,2H3,(H,36,38);3,6-7,9,12-13,15,18-21,23-25,30-31H,2,4-5,8,10-11,14,16-17,22H2,1H3,(H,35,36);2-8,11-14,19,22,24,28-29,32H,9-10,15-18,20-21H2,1H3,(H,34,35);3-5,8-9,11-14,18-19,23,26H,6-7,10,15-17H2,1-2H3,(H,27,28)/t2*30-,31?;28-,29?;/m111./s1
InChIKeyRCYLUSREPZESQJ-ULBUBOHQSA-N
MW1961.60 g/mol
LogP21.30
Rot. Bonds43

About methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate

methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (PubChem CID 90716609) has the molecular formula C122H149N11O12 and a molecular weight of 1961.60 g/mol. Its IUPAC name is methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
PubChem CID90716609
Molecular FormulaC122H149N11O12
Molecular Weight1961.60 g/mol
Exact Mass1960.14
IUPAC Namemethyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
SMILESC=C(N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.COC(=O)C(CCC1CCCNC1)C(C)NC(=O)c1ccc(-c2ccccc2)cc1.COC(=O)[C@H](CCC1CCNCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C33H40N4O3.C33H40N2O3.C31H37N3O3.C25H32N2O3/c1-24(34)37-21-18-26(19-22-37)10-16-30(33(39)40-2)31(17-11-25-7-4-3-5-8-25)36-32(38)28-14-12-27(13-15-28)29-9-6-20-35-23-29;1-38-33(37)30(16-8-14-25-10-4-2-5-11-25)31(22-17-26-12-6-3-7-13-26)35-32(36)28-20-18-27(19-21-28)29-15-9-23-34-24-29;1-37-31(36)28(15-9-24-17-20-32-21-18-24)29(16-10-23-6-3-2-4-7-23)34-30(35)26-13-11-25(12-14-26)27-8-5-19-33-22-27;1-18(23(25(29)30-2)15-10-19-7-6-16-26-17-19)27-24(28)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-9,12-15,20,23,26,30-31H,1,10-11,16-19,21-22,34H2,2H3,(H,36,38);3,6-7,9,12-13,15,18-21,23-25,30-31H,2,4-5,8,10-11,14,16-17,22H2,1H3,(H,35,36);2-8,11-14,19,22,24,28-29,32H,9-10,15-18,20-21H2,1H3,(H,34,35);3-5,8-9,11-14,18-19,23,26H,6-7,10,15-17H2,1-2H3,(H,27,28)/t2*30-,31?;28-,29?;/m111./s1
InChIKeyRCYLUSREPZESQJ-ULBUBOHQSA-N
XLogP21.30
TPSA313.59 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.60
LogP ≤ 521.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate 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

bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)
CID 142643132
(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-4-ylmethylamino)propan-1-one;pyridine-4-carbaldehyde
CID 157490319
(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-one;pyridine-3-carbaldehyde
CID 158092086
(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one;4-pyridin-2-ylbenzaldehyde
CID 161274284
tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)
CID 139145268
Methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 20708049
methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
CID 20708103
Methyl 2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
CID 20708104
methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-4-ylbenzoyl)amino]pent-4-enoate
CID 20708105
methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate;methyl (2R)-2-[[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 53637710
methyl (2R)-3-(biphenylene-2-carbonylamino)-2-[(3-ethanimidoylphenyl)methyl]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
CID 53829427
Methyl 2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
CID 53878551

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The IUPAC name of methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (CID 90716609) is methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate.
What is the SMILES notation for methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The canonical SMILES for methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is C=C(N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.COC(=O)C(CCC1CCCNC1)C(C)NC(=O)c1ccc(-c2ccccc2)cc1.COC(=O)[C@H](CCC1CCNCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The InChIKey is RCYLUSREPZESQJ-ULBUBOHQSA-N. The full InChI is InChI=1S/C33H40N4O3.C33H40N2O3.C31H37N3O3.C25H32N2O3/c1-24(34)37-21-18-26(19-22-37)10-16-30(33(39)40-2)31(17-11-25-7-4-3-5-8-25)36-32(38)28-14-12-27(13-15-28)29-9-6-20-35-23-29;1-38-33(37)30(16-8-14-25-10-4-2-5-11-25)31(22-17-26-12-6-3-7-13-26)35-32(36)28-20-18-27(19-21-28)29-15-9-23-34-24-29;1-37-31(36)28(15-9-24-17-20-32-21-18-24)29(16-10-23-6-3-2-4-7-23)34-30(35)26-13-11-25(12-14-26)27-8-5-19-33-22-27;1-18(23(25(29)30-2)15-10-19-7-6-16-26-17-19)27-24(28)22-13-11-21(12-14-22)20-8-4-3-5-9-20/h3-9,12-15,20,23,26,30-31H,1,10-11,16-19,21-22,34H2,2H3,(H,36,38);3,6-7,9,12-13,15,18-21,23-25,30-31H,2,4-5,8,10-11,14,16-17,22H2,1H3,(H,35,36);2-8,11-14,19,22,24,28-29,32H,9-10,15-18,20-21H2,1H3,(H,34,35);3-5,8-9,11-14,18-19,23,26H,6-7,10,15-17H2,1-2H3,(H,27,28)/t2*30-,31?;28-,29?;/m111./s1.
What are the key properties of methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate has a molecular weight of 1961.60 g/mol, XLogP of 21.30, 43 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl 3-[(4-phenylbenzoyl)amino]-2-(2-piperidin-3-ylethyl)butanoate;methyl (2R)-5-phenyl-2-(2-piperidin-4-ylethyl)-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is sourced from PubChem (CID 90716609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).