methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate

C95H112N16O12 — CID 90931687

IUPACmethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)C2CCN(c3ccncc3)CC2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(N3CCNCC3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3nc[nH]c3c2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C25H32N4O3.C24H31N5O3.C24H25N3O3.C22H24N4O3/c1-17(26)21-6-4-5-19(15-21)16-23(25(31)32-3)18(2)28-24(30)20-9-13-29(14-10-20)22-7-11-27-12-8-22;1-16(25)19-6-4-5-18(13-19)14-21(24(31)32-3)17(2)28-23(30)20-7-8-22(27-15-20)29-11-9-26-10-12-29;1-15(25)18-7-4-6-17(12-18)13-21(24(29)30-3)16(2)27-23(28)20-9-10-22-19(14-20)8-5-11-26-22;1-13(23)16-6-4-5-15(9-16)10-18(22(28)29-3)14(2)26-21(27)17-7-8-19-20(11-17)25-12-24-19/h4-8,11-12,15,18,20,23H,1,9-10,13-14,16,26H2,2-3H3,(H,28,30);4-8,13,15,17,21,26H,1,9-12,14,25H2,2-3H3,(H,28,30);4-12,14,16,21H,1,13,25H2,2-3H3,(H,27,28);4-9,11-12,14,18H,1,10,23H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyFKGRFLRXGDRFDL-UHFFFAOYSA-N
MW1670.04 g/mol
LogP10.29
Rot. Bonds30

About methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate

methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate (PubChem CID 90931687) has the molecular formula C95H112N16O12 and a molecular weight of 1670.04 g/mol. Its IUPAC name is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate
PubChem CID90931687
Molecular FormulaC95H112N16O12
Molecular Weight1670.04 g/mol
Exact Mass1668.86
IUPAC Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)C2CCN(c3ccncc3)CC2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(N3CCNCC3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3nc[nH]c3c2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C25H32N4O3.C24H31N5O3.C24H25N3O3.C22H24N4O3/c1-17(26)21-6-4-5-19(15-21)16-23(25(31)32-3)18(2)28-24(30)20-9-13-29(14-10-20)22-7-11-27-12-8-22;1-16(25)19-6-4-5-18(13-19)14-21(24(31)32-3)17(2)28-23(30)20-7-8-22(27-15-20)29-11-9-26-10-12-29;1-15(25)18-7-4-6-17(12-18)13-21(24(29)30-3)16(2)27-23(28)20-9-10-22-19(14-20)8-5-11-26-22;1-13(23)16-6-4-5-15(9-16)10-18(22(28)29-3)14(2)26-21(27)17-7-8-19-20(11-17)25-12-24-19/h4-8,11-12,15,18,20,23H,1,9-10,13-14,16,26H2,2-3H3,(H,28,30);4-8,13,15,17,21,26H,1,9-12,14,25H2,2-3H3,(H,28,30);4-12,14,16,21H,1,13,25H2,2-3H3,(H,27,28);4-9,11-12,14,18H,1,10,23H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyFKGRFLRXGDRFDL-UHFFFAOYSA-N
XLogP10.29
TPSA411.54 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001670.04
LogP ≤ 510.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate with MolForge

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Related Compounds

CID 145948673
CID 145948673
2-(2-methyl-3-((1-(pyrimidin-4-yl)ethyl)amino)quinoxalin-5-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 78161662
1-[6-(3H-benzimidazol-5-yl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 89753747
3-[3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145468
N-methyl-3-[4-morpholin-4-yl-3-(oxan-4-ylmethylamino)quinolin-6-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145506
3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 135145601
[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 91800765
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-6-amino-2-[[(2R,3R)-2-[[(2R)-5-amino-2-[[(2R)-5-carbamimidamido-2-[[2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 145948694
2-[4-[[4-[methyl(quinolin-6-yl)amino]pyrimidin-2-yl]amino]phenyl]-1H-benzimidazole-4-carboxamide
CID 172462388
3H-benzimidazol-5-yl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 71910111
methyl 3-(3,5-difluorophenyl)-3-[(2-isoquinolin-3-yl-1H-benzimidazole-4-carbonyl)amino]propanoate
CID 11857611
1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129089226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate?
The IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate (CID 90931687) is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate.
What is the SMILES notation for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate?
The canonical SMILES for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate is C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)C2CCN(c3ccncc3)CC2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(N3CCNCC3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3nc[nH]c3c2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc3ncccc3c2)c1.
What is the InChIKey of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate?
The InChIKey is FKGRFLRXGDRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.C24H31N5O3.C24H25N3O3.C22H24N4O3/c1-17(26)21-6-4-5-19(15-21)16-23(25(31)32-3)18(2)28-24(30)20-9-13-29(14-10-20)22-7-11-27-12-8-22;1-16(25)19-6-4-5-18(13-19)14-21(24(31)32-3)17(2)28-23(30)20-7-8-22(27-15-20)29-11-9-26-10-12-29;1-15(25)18-7-4-6-17(12-18)13-21(24(29)30-3)16(2)27-23(28)20-9-10-22-19(14-20)8-5-11-26-22;1-13(23)16-6-4-5-15(9-16)10-18(22(28)29-3)14(2)26-21(27)17-7-8-19-20(11-17)25-12-24-19/h4-8,11-12,15,18,20,23H,1,9-10,13-14,16,26H2,2-3H3,(H,28,30);4-8,13,15,17,21,26H,1,9-12,14,25H2,2-3H3,(H,28,30);4-12,14,16,21H,1,13,25H2,2-3H3,(H,27,28);4-9,11-12,14,18H,1,10,23H2,2-3H3,(H,24,25)(H,26,27).
What are the key properties of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate?
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate has a molecular weight of 1670.04 g/mol, XLogP of 10.29, 30 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate is sourced from PubChem (CID 90931687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).