2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide

C20H28N4O3 — CID 177024025

About 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide

2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide (PubChem CID 177024025) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide.

Molecular Properties

• Compound Name: 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
• PubChem CID: 177024025
• Molecular Formula: C20H28N4O3
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.22
• IUPAC Name: 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
• SMILES: C=CC(N)=O.CC[C@@H](CCO)c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1
• InChI: InChI=1S/C17H23N3O2.C3H5NO/c1-2-11(7-8-21)15-10-12(17(19)20-15)9-14(18)13-5-3-4-6-16(13)22;1-2-3(4)5/h3-6,9-11,20-22H,2,7-8,18-19H2,1H3;2H,1H2,(H2,4,5)/b14-9-;/t11-;/m0./s1
• InChIKey: MCZKGVLGTJZDOV-ZPYPQXMWSA-N
• XLogP: 2.29
• TPSA: 151.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?

The IUPAC name of 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide (CID 177024025) is 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide.

What is the SMILES notation for 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?

The canonical SMILES for 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide is C=CC(N)=O.CC[C@@H](CCO)c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1.

What is the InChIKey of 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?

The InChIKey is MCZKGVLGTJZDOV-ZPYPQXMWSA-N. The full InChI is InChI=1S/C17H23N3O2.C3H5NO/c1-2-11(7-8-21)15-10-12(17(19)20-15)9-14(18)13-5-3-4-6-16(13)22;1-2-3(4)5/h3-6,9-11,20-22H,2,7-8,18-19H2,1H3;2H,1H2,(H2,4,5)/b14-9-;/t11-;/m0./s1.

What are the key properties of 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide?

2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide has a molecular weight of 372.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide is sourced from PubChem (CID 177024025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).