(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

C26H30N6O5S — CID 136659884

IUPAC(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
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2nc3ccc(C=CCNC4=NCCN4)cc3c(=O)[nH]2)C(=O)O)c(C)c1
InChIInChI=1S/C26H30N6O5S/c1-15-11-16(2)23(17(3)12-15)38(36,37)32-21(25(34)35)14-22-30-20-7-6-18(13-19(20)24(33)31-22)5-4-8-27-26-28-9-10-29-26/h4-7,11-13,21,32H,8-10,14H2,1-3H3,(H,34,35)(H2,27,28,29)(H,30,31,33)/t21-/m0/s1
InChIKeyNJYQEBYVCJEBHL-NRFANRHFSA-N
MW538.63 g/mol
LogP1.38
Rot. Bonds9

About (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

(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 (PubChem CID 136659884) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 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-[(2,4,6-trimethylphenyl)sulfonylamino]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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID136659884
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Name(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2nc3ccc(C=CCNC4=NCCN4)cc3c(=O)[nH]2)C(=O)O)c(C)c1
InChIInChI=1S/C26H30N6O5S/c1-15-11-16(2)23(17(3)12-15)38(36,37)32-21(25(34)35)14-22-30-20-7-6-18(13-19(20)24(33)31-22)5-4-8-27-26-28-9-10-29-26/h4-7,11-13,21,32H,8-10,14H2,1-3H3,(H,34,35)(H2,27,28,29)(H,30,31,33)/t21-/m0/s1
InChIKeyNJYQEBYVCJEBHL-NRFANRHFSA-N
XLogP1.38
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.38
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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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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-[(2,4,6-trimethylphenyl)sulfonylamino]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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 136659884) is (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.
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-[(2,4,6-trimethylphenyl)sulfonylamino]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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2nc3ccc(C=CCNC4=NCCN4)cc3c(=O)[nH]2)C(=O)O)c(C)c1.
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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is NJYQEBYVCJEBHL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-15-11-16(2)23(17(3)12-15)38(36,37)32-21(25(34)35)14-22-30-20-7-6-18(13-19(20)24(33)31-22)5-4-8-27-26-28-9-10-29-26/h4-7,11-13,21,32H,8-10,14H2,1-3H3,(H,34,35)(H2,27,28,29)(H,30,31,33)/t21-/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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(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 has a molecular weight of 538.63 g/mol, XLogP of 1.38, 9 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-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 136659884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).