(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid

C29H30N6O5S — CID 136613617

IUPAC(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1nc2ccc(C=CCNC3=NCCN3)cc2c(=O)[nH]1)NS(=O)(=O)CCc1cccc2ccccc12
InChIInChI=1S/C29H30N6O5S/c36-27-23-17-19(5-4-13-30-29-31-14-15-32-29)10-11-24(23)33-26(34-27)18-25(28(37)38)35-41(39,40)16-12-21-8-3-7-20-6-1-2-9-22(20)21/h1-11,17,25,35H,12-16,18H2,(H,37,38)(H2,30,31,32)(H,33,34,36)/t25-/m0/s1
InChIKeyWJYGWRKSOGBZBQ-VWLOTQADSA-N
MW574.66 g/mol
LogP1.80
Rot. Bonds11

About (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid

(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid (PubChem CID 136613617) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid
PubChem CID136613617
Molecular FormulaC29H30N6O5S
Molecular Weight574.66 g/mol
Exact Mass574.20
IUPAC Name(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1nc2ccc(C=CCNC3=NCCN3)cc2c(=O)[nH]1)NS(=O)(=O)CCc1cccc2ccccc12
InChIInChI=1S/C29H30N6O5S/c36-27-23-17-19(5-4-13-30-29-31-14-15-32-29)10-11-24(23)33-26(34-27)18-25(28(37)38)35-41(39,40)16-12-21-8-3-7-20-6-1-2-9-22(20)21/h1-11,17,25,35H,12-16,18H2,(H,37,38)(H2,30,31,32)(H,33,34,36)/t25-/m0/s1
InChIKeyWJYGWRKSOGBZBQ-VWLOTQADSA-N
XLogP1.80
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid with MolForge

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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)-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
(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 135452973
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
(2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid
CID 135530760
(2R)-3-(6-chloro-1H-benzimidazol-2-yl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 143212465
N-(2-naphthalen-1-ylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915371
(2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414230
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974307
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
N-[(2-naphthalen-1-ylsulfanylphenyl)methyl]-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 15945566

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid (CID 136613617) is (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid is O=C(O)[C@H](Cc1nc2ccc(C=CCNC3=NCCN3)cc2c(=O)[nH]1)NS(=O)(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid?
The InChIKey is WJYGWRKSOGBZBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N6O5S/c36-27-23-17-19(5-4-13-30-29-31-14-15-32-29)10-11-24(23)33-26(34-27)18-25(28(37)38)35-41(39,40)16-12-21-8-3-7-20-6-1-2-9-22(20)21/h1-11,17,25,35H,12-16,18H2,(H,37,38)(H2,30,31,32)(H,33,34,36)/t25-/m0/s1.
What are the key properties of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid?
(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid has a molecular weight of 574.66 g/mol, XLogP of 1.80, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-(2-naphthalen-1-ylethylsulfonylamino)propanoic acid is sourced from PubChem (CID 136613617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).