methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H32N6O5 — CID 136864064

IUPACmethyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1nc2ccc(/C=C/CNC3=NCCN3C)cc2c(=O)[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32N6O5/c1-24(2,3)35-23(33)28-18(21(32)34-5)14-19-27-17-9-8-15(13-16(17)20(31)29-19)7-6-10-25-22-26-11-12-30(22)4/h6-9,13,18H,10-12,14H2,1-5H3,(H,25,26)(H,28,33)(H,27,29,31)/b7-6+/t18-/m0/s1
InChIKeyNPAPJVUJBWHHGM-DKFQHHCZSA-N
MW484.56 g/mol
LogP1.44
Rot. Bonds7

About methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 136864064) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID136864064
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Namemethyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1nc2ccc(/C=C/CNC3=NCCN3C)cc2c(=O)[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32N6O5/c1-24(2,3)35-23(33)28-18(21(32)34-5)14-19-27-17-9-8-15(13-16(17)20(31)29-19)7-6-10-25-22-26-11-12-30(22)4/h6-9,13,18H,10-12,14H2,1-5H3,(H,25,26)(H,28,33)(H,27,29,31)/b7-6+/t18-/m0/s1
InChIKeyNPAPJVUJBWHHGM-DKFQHHCZSA-N
XLogP1.44
TPSA138.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 136659884
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
(2S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-3-[4-oxo-6-[(E)-3-(pyridin-2-ylamino)prop-1-enyl]-3H-quinazolin-2-yl]propanoic acid
CID 135469701
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanoate
CID 170632408
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-phenoxyquinolin-6-yl)propanoate
CID 129369183
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
acetamide;methyl 3-(4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 143283869
ethane;methyl 3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170631807
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 15428079
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 136864064) is methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1nc2ccc(/C=C/CNC3=NCCN3C)cc2c(=O)[nH]1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NPAPJVUJBWHHGM-DKFQHHCZSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-24(2,3)35-23(33)28-18(21(32)34-5)14-19-27-17-9-8-15(13-16(17)20(31)29-19)7-6-10-25-22-26-11-12-30(22)4/h6-9,13,18H,10-12,14H2,1-5H3,(H,25,26)(H,28,33)(H,27,29,31)/b7-6+/t18-/m0/s1.
What are the key properties of methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 484.56 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[6-[(E)-3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 136864064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).