methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate

C95H103N17O12 — CID 90816893

IUPACmethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ncc[nH]3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-n3ccnc3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/3C24H26N4O3.C23H25N5O3/c1-16(25)19-7-4-6-18(12-19)13-22(24(30)31-3)17(2)27-23(29)20-8-5-9-21(14-20)28-11-10-26-15-28;1-15(25)20-6-4-5-17(11-20)12-21(24(30)31-3)16(2)28-23(29)19-9-7-18(8-10-19)22-13-26-14-27-22;1-15(25)20-6-4-5-17(13-20)14-21(24(30)31-3)16(2)28-23(29)19-9-7-18(8-10-19)22-26-11-12-27-22;1-15(24)18-6-4-5-17(11-18)12-20(23(30)31-3)16(2)27-22(29)19-7-8-21(26-13-19)28-10-9-25-14-28/h4-12,14-15,17,22H,1,13,25H2,2-3H3,(H,27,29);4-11,13-14,16,21H,1,12,25H2,2-3H3,(H,26,27)(H,28,29);4-13,16,21H,1,14,25H2,2-3H3,(H,26,27)(H,28,29);4-11,13-14,16,20H,1,12,24H2,2-3H3,(H,27,29)
InChIKeyISDXAIAMLLNMCB-UHFFFAOYSA-N
MW1674.98 g/mol
LogP11.61
Rot. Bonds32

About methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate

methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate (PubChem CID 90816893) has the molecular formula C95H103N17O12 and a molecular weight of 1674.98 g/mol. Its IUPAC name is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate
PubChem CID90816893
Molecular FormulaC95H103N17O12
Molecular Weight1674.98 g/mol
Exact Mass1673.80
IUPAC Namemethyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate
SMILESC=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ncc[nH]3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-n3ccnc3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/3C24H26N4O3.C23H25N5O3/c1-16(25)19-7-4-6-18(12-19)13-22(24(30)31-3)17(2)27-23(29)20-8-5-9-21(14-20)28-11-10-26-15-28;1-15(25)20-6-4-5-17(11-20)12-21(24(30)31-3)16(2)28-23(29)19-9-7-18(8-10-19)22-13-26-14-27-22;1-15(25)20-6-4-5-17(13-20)14-21(24(30)31-3)16(2)28-23(29)19-9-7-18(8-10-19)22-26-11-12-27-22;1-15(24)18-6-4-5-17(11-18)12-20(23(30)31-3)16(2)27-22(29)19-7-8-21(26-13-19)28-10-9-25-14-28/h4-12,14-15,17,22H,1,13,25H2,2-3H3,(H,27,29);4-11,13-14,16,21H,1,12,25H2,2-3H3,(H,26,27)(H,28,29);4-13,16,21H,1,14,25H2,2-3H3,(H,26,27)(H,28,29);4-11,13-14,16,20H,1,12,24H2,2-3H3,(H,27,29)
InChIKeyISDXAIAMLLNMCB-UHFFFAOYSA-N
XLogP11.61
TPSA431.57 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.98
LogP ≤ 511.61
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-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-9-oxo-acridin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46932232
methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 57339471
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 136236374
methyl N-[(2S)-1-[(2S)-2-[7-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 136218666
pentyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162646938
cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 162665078
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid
CID 76318124
(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-1-[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 71718771
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]-1$l^{5}-azolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 86578944
methyl N-[(1R)-2-[(1S)-2-[5-[5-[4-[2-[(1S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]-1$l^{5}-azolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]-1$l^{5}-azolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 86578989
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46244035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate?
The IUPAC name of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate (CID 90816893) is methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate is C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3cnc[nH]3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-c3ncc[nH]3)cc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2ccc(-n3ccnc3)nc2)c1.C=C(N)c1cccc(CC(C(=O)OC)C(C)NC(=O)c2cccc(-n3ccnc3)c2)c1.
What is the InChIKey of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate?
The InChIKey is ISDXAIAMLLNMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H26N4O3.C23H25N5O3/c1-16(25)19-7-4-6-18(12-19)13-22(24(30)31-3)17(2)27-23(29)20-8-5-9-21(14-20)28-11-10-26-15-28;1-15(25)20-6-4-5-17(11-20)12-21(24(30)31-3)16(2)28-23(29)19-9-7-18(8-10-19)22-13-26-14-27-22;1-15(25)20-6-4-5-17(13-20)14-21(24(30)31-3)16(2)28-23(29)19-9-7-18(8-10-19)22-26-11-12-27-22;1-15(24)18-6-4-5-17(11-18)12-20(23(30)31-3)16(2)27-22(29)19-7-8-21(26-13-19)28-10-9-25-14-28/h4-12,14-15,17,22H,1,13,25H2,2-3H3,(H,27,29);4-11,13-14,16,21H,1,12,25H2,2-3H3,(H,26,27)(H,28,29);4-13,16,21H,1,14,25H2,2-3H3,(H,26,27)(H,28,29);4-11,13-14,16,20H,1,12,24H2,2-3H3,(H,27,29).
What are the key properties of methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate?
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate has a molecular weight of 1674.98 g/mol, XLogP of 11.61, 32 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-[(3-imidazol-1-ylbenzoyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-2-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[[4-(1H-imidazol-5-yl)benzoyl]amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-imidazol-1-ylpyridine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 90816893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).