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

IUPACbenzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate
SMILESN/C(=C\N(N)C1CCN(c2ccc(NC(=O)OCc3ccccc3)nn2)C1)C(=O)NCc1ccccn1
InChIInChI=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-
InChIKeyQPVAMOMGGMWMFV-PGMHBOJBSA-N
MW503.57 g/mol
LogP1.49
Rot. Bonds9

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 Namebenzyl 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 CID146526954
Molecular FormulaC25H29N9O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namebenzyl N-[6-[3-[amino-[(Z)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-enyl]amino]pyrrolidin-1-yl]pyridazin-3-yl]carbamate
SMILESN/C(=C\N(N)C1CCN(c2ccc(NC(=O)OCc3ccccc3)nn2)C1)C(=O)NCc1ccccn1
InChIInChI=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-
InChIKeyQPVAMOMGGMWMFV-PGMHBOJBSA-N
XLogP1.49
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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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).