(2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione

C26H28N4O2 — CID 91608611

IUPAC(2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione
SMILESC=CC(=O)CC=CC[C@H](N)C(=O)N1C(C=C)=C(C=C)C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H28N4O2/c1-4-18-16-24(25-28-17-22(29-25)19-12-8-7-9-13-19)30(23(18)6-3)26(32)21(27)15-11-10-14-20(31)5-2/h4-13,17,21,24H,1-3,14-16,27H2,(H,28,29)/t21-,24-/m0/s1
InChIKeyJOAWTDXWCJLTPP-URXFXBBRSA-N
MW428.54 g/mol
LogP4.39
Rot. Bonds10

About (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione

(2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione (PubChem CID 91608611) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione
PubChem CID91608611
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione
SMILESC=CC(=O)CC=CC[C@H](N)C(=O)N1C(C=C)=C(C=C)C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H28N4O2/c1-4-18-16-24(25-28-17-22(29-25)19-12-8-7-9-13-19)30(23(18)6-3)26(32)21(27)15-11-10-14-20(31)5-2/h4-13,17,21,24H,1-3,14-16,27H2,(H,28,29)/t21-,24-/m0/s1
InChIKeyJOAWTDXWCJLTPP-URXFXBBRSA-N
XLogP4.39
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione?
The IUPAC name of (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione (CID 91608611) is (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione?
The canonical SMILES for (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione is C=CC(=O)CC=CC[C@H](N)C(=O)N1C(C=C)=C(C=C)C[C@H]1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione?
The InChIKey is JOAWTDXWCJLTPP-URXFXBBRSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-4-18-16-24(25-28-17-22(29-25)19-12-8-7-9-13-19)30(23(18)6-3)26(32)21(27)15-11-10-14-20(31)5-2/h4-13,17,21,24H,1-3,14-16,27H2,(H,28,29)/t21-,24-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione?
(2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione has a molecular weight of 428.54 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-4,5-bis(ethenyl)-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydropyrrol-1-yl]nona-4,8-diene-1,7-dione is sourced from PubChem (CID 91608611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).