methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate

C75H96N12O10 — CID 91142283

IUPACmethyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
SMILESC=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)C1.C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccnc3)cc2)C1.C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C25H32N4O4.2C25H32N4O3/c1-16(22(25(32)33-3)13-18-5-4-12-29(15-18)17(2)26)28-24(31)20-8-6-19(7-9-20)21-10-11-23(30)27-14-21;1-17(23(25(31)32-3)14-19-6-5-13-29(16-19)18(2)26)28-24(30)21-10-8-20(9-11-21)22-7-4-12-27-15-22;1-17(23(25(31)32-3)15-19-5-4-14-29(16-19)18(2)26)28-24(30)22-8-6-20(7-9-22)21-10-12-27-13-11-21/h6-11,14,16,18,22H,2,4-5,12-13,15,26H2,1,3H3,(H,27,30)(H,28,31);4,7-12,15,17,19,23H,2,5-6,13-14,16,26H2,1,3H3,(H,28,30);6-13,17,19,23H,2,4-5,14-16,26H2,1,3H3,(H,28,30)/t16-,18?,22-;2*17-,19?,23-/m111/s1
InChIKeyQNYDLICMFVBLRO-YOQGSNATSA-N
MW1325.67 g/mol
LogP8.86
Rot. Bonds24

About methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate

methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate (PubChem CID 91142283) has the molecular formula C75H96N12O10 and a molecular weight of 1325.67 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
PubChem CID91142283
Molecular FormulaC75H96N12O10
Molecular Weight1325.67 g/mol
Exact Mass1324.74
IUPAC Namemethyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
SMILESC=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)C1.C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccnc3)cc2)C1.C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C25H32N4O4.2C25H32N4O3/c1-16(22(25(32)33-3)13-18-5-4-12-29(15-18)17(2)26)28-24(31)20-8-6-19(7-9-20)21-10-11-23(30)27-14-21;1-17(23(25(31)32-3)14-19-6-5-13-29(16-19)18(2)26)28-24(30)21-10-8-20(9-11-21)22-7-4-12-27-15-22;1-17(23(25(31)32-3)15-19-5-4-14-29(16-19)18(2)26)28-24(30)22-8-6-20(7-9-22)21-10-12-27-13-11-21/h6-11,14,16,18,22H,2,4-5,12-13,15,26H2,1,3H3,(H,27,30)(H,28,31);4,7-12,15,17,19,23H,2,5-6,13-14,16,26H2,1,3H3,(H,28,30);6-13,17,19,23H,2,4-5,14-16,26H2,1,3H3,(H,28,30)/t16-,18?,22-;2*17-,19?,23-/m111/s1
InChIKeyQNYDLICMFVBLRO-YOQGSNATSA-N
XLogP8.86
TPSA312.62 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001325.67
LogP ≤ 58.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate 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
tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)
CID 139145268
Bis(3-pyridin-3-ylpropyl) 4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13605213
2-[(3-Carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid
CID 20707912
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 2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
CID 53878551
methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
CID 53901328
(2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid
CID 53911283
tert-butyl 4-[1-[(3R)-3-[[(1S)-3-methoxy-3-oxo-1-pyridin-3-ylpropyl]carbamoyl]piperidine-1-carbonyl]piperidin-4-yl]piperidine-1-carboxylate
CID 53977686

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The IUPAC name of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate (CID 91142283) is methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate is C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)C1.C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3cccnc3)cc2)C1.C=C(N)N1CCCC(C[C@@H](C(=O)OC)[C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)C1.
What is the InChIKey of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
The InChIKey is QNYDLICMFVBLRO-YOQGSNATSA-N. The full InChI is InChI=1S/C25H32N4O4.2C25H32N4O3/c1-16(22(25(32)33-3)13-18-5-4-12-29(15-18)17(2)26)28-24(31)20-8-6-19(7-9-20)21-10-11-23(30)27-14-21;1-17(23(25(31)32-3)14-19-6-5-13-29(16-19)18(2)26)28-24(30)21-10-8-20(9-11-21)22-7-4-12-27-15-22;1-17(23(25(31)32-3)15-19-5-4-14-29(16-19)18(2)26)28-24(30)22-8-6-20(7-9-22)21-10-12-27-13-11-21/h6-11,14,16,18,22H,2,4-5,12-13,15,26H2,1,3H3,(H,27,30)(H,28,31);4,7-12,15,17,19,23H,2,5-6,13-14,16,26H2,1,3H3,(H,28,30);6-13,17,19,23H,2,4-5,14-16,26H2,1,3H3,(H,28,30)/t16-,18?,22-;2*17-,19?,23-/m111/s1.
What are the key properties of methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate?
methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate has a molecular weight of 1325.67 g/mol, XLogP of 8.86, 24 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[[4-(6-oxo-1H-pyridin-3-yl)benzoyl]amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R,3R)-2-[[1-(1-aminoethenyl)piperidin-3-yl]methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate is sourced from PubChem (CID 91142283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).