benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate

C25H29N9O3 — CID 146526954

About benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate

benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate (PubChem CID 146526954) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate
• PubChem CID: 146526954
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate
• SMILES: N/C(=C\N(N)C1CCN(c2ccc(NC(=O)OCc3ccccc3)nn2)C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N9O3/c26-21(24(35)29-14-19-8-4-5-12-28-19)16-34(27)20-11-13-33(15-20)23-10-9-22(31-32-23)30-25(36)37-17-18-6-2-1-3-7-18/h1-10,12,16,20H,11,13-15,17,26-27H2,(H,29,35)(H,30,31,36)/b21-16-
• InChIKey: QPVAMOMGGMWMFV-PGMHBOJBSA-N
• XLogP: 1.49
• TPSA: 164.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate?

The IUPAC name of benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate (CID 146526954) is benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate?

The canonical SMILES for benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate is N/C(=C\N(N)C1CCN(c2ccc(NC(=O)OCc3ccccc3)nn2)C1)C(=O)NCc1ccccn1.

What is the InChIKey of benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate?

The InChIKey is QPVAMOMGGMWMFV-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H29N9O3/c26-21(24(35)29-14-19-8-4-5-12-28-19)16-34(27)20-11-13-33(15-20)23-10-9-22(31-32-23)30-25(36)37-17-18-6-2-1-3-7-18/h1-10,12,16,20H,11,13-15,17,26-27H2,(H,29,35)(H,30,31,36)/b21-16-.

What are the key properties of benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate?

benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate has a molecular weight of 503.57 g/mol, XLogP of 1.49, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate is sourced from PubChem (CID 146526954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).