methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate

C24H24N4O4 — CID 46227805

IUPACmethyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(CN)cc2)oc1C
InChIInChI=1S/C24H24N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12-13,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyRKJAMSRYNXMPBS-HXUWFJFHSA-N
MW432.48 g/mol
LogP3.10
Rot. Bonds7

About methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate

methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate (PubChem CID 46227805) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate
PubChem CID46227805
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(CN)cc2)oc1C
InChIInChI=1S/C24H24N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12-13,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyRKJAMSRYNXMPBS-HXUWFJFHSA-N
XLogP3.10
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 46191374
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 21008933
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139721386
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
4-(aminomethyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 82546053
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665468

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate (CID 46227805) is methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate is COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(CN)cc2)oc1C.
What is the InChIKey of methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate?
The InChIKey is RKJAMSRYNXMPBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14-17(11-21(32-14)16-9-7-15(13-25)8-10-16)23(29)28-20(24(30)31-2)12-22-26-18-5-3-4-6-19(18)27-22/h3-11,20H,12-13,25H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate?
methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate has a molecular weight of 432.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-[4-(aminomethyl)phenyl]-2-methylfuran-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 46227805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).