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

C132H160N12O12 — CID 91476949

IUPACmethyl (2R)-2-[2-[1-(1-aminoethenyl)piperidin-4-yl]ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
SMILESC=C(N)N1CCC(CCC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.C=C(N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.COC(=O)[C@H](CCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C34H42N4O3.C33H40N4O3.C33H40N2O3.C32H38N2O3/c1-25(35)38-22-19-27(20-23-38)10-6-12-31(34(40)41-2)32(18-13-26-8-4-3-5-9-26)37-33(39)29-16-14-28(15-17-29)30-11-7-21-36-24-30;1-24(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;1-37-32(36)29(20-14-24-9-4-2-5-10-24)30(21-15-25-11-6-3-7-12-25)34-31(35)27-18-16-26(17-19-27)28-13-8-22-33-23-28/h3-5,7-9,11,14-17,21,24,27,31-32H,1,6,10,12-13,18-20,22-23,35H2,2H3,(H,37,39);3-9,12-15,20,23,26,30-31H,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);3,6-8,11-13,16-19,22-24,29-30H,2,4-5,9-10,14-15,20-21H2,1H3,(H,34,35)/t31-,32?;2*30-,31?;29-,30?/m1111/s1
InChIKeyAMVHMJBUTYHDJA-DCUBEDPCSA-N
MW2106.80 g/mol
LogP24.42
Rot. Bonds48

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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (PubChem CID 91476949) has the molecular formula C132H160N12O12 and a molecular weight of 2106.80 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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
PubChem CID91476949
Molecular FormulaC132H160N12O12
Molecular Weight2106.80 g/mol
Exact Mass2105.23
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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
SMILESC=C(N)N1CCC(CCC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.C=C(N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.COC(=O)[C@H](CCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C34H42N4O3.C33H40N4O3.C33H40N2O3.C32H38N2O3/c1-25(35)38-22-19-27(20-23-38)10-6-12-31(34(40)41-2)32(18-13-26-8-4-3-5-9-26)37-33(39)29-16-14-28(15-17-29)30-11-7-21-36-24-30;1-24(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;1-37-32(36)29(20-14-24-9-4-2-5-10-24)30(21-15-25-11-6-3-7-12-25)34-31(35)27-18-16-26(17-19-27)28-13-8-22-33-23-28/h3-5,7-9,11,14-17,21,24,27,31-32H,1,6,10,12-13,18-20,22-23,35H2,2H3,(H,37,39);3-9,12-15,20,23,26,30-31H,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);3,6-8,11-13,16-19,22-24,29-30H,2,4-5,9-10,14-15,20-21H2,1H3,(H,34,35)/t31-,32?;2*30-,31?;29-,30?/m1111/s1
InChIKeyAMVHMJBUTYHDJA-DCUBEDPCSA-N
XLogP24.42
TPSA331.68 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002106.80
LogP ≤ 524.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate with MolForge

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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
tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
CID 164983994
tris(carbon dioxide);4-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
CID 165047361
tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 165107516
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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (CID 91476949) 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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is C=C(N)N1CCC(CCC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.C=C(N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.COC(=O)[C@H](CCC1CCCCC1)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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The InChIKey is AMVHMJBUTYHDJA-DCUBEDPCSA-N. The full InChI is InChI=1S/C34H42N4O3.C33H40N4O3.C33H40N2O3.C32H38N2O3/c1-25(35)38-22-19-27(20-23-38)10-6-12-31(34(40)41-2)32(18-13-26-8-4-3-5-9-26)37-33(39)29-16-14-28(15-17-29)30-11-7-21-36-24-30;1-24(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;1-37-32(36)29(20-14-24-9-4-2-5-10-24)30(21-15-25-11-6-3-7-12-25)34-31(35)27-18-16-26(17-19-27)28-13-8-22-33-23-28/h3-5,7-9,11,14-17,21,24,27,31-32H,1,6,10,12-13,18-20,22-23,35H2,2H3,(H,37,39);3-9,12-15,20,23,26,30-31H,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);3,6-8,11-13,16-19,22-24,29-30H,2,4-5,9-10,14-15,20-21H2,1H3,(H,34,35)/t31-,32?;2*30-,31?;29-,30?/m1111/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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate has a molecular weight of 2106.80 g/mol, XLogP of 24.42, 48 rotatable bonds, 6 hydrogen bond donors, and 20 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-[1-(1-aminoethenyl)piperidin-4-yl]propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is sourced from PubChem (CID 91476949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).