[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid

C31H32ClN9O6S — CID 68642007

About [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid

[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (PubChem CID 68642007) has the molecular formula C31H32ClN9O6S and a molecular weight of 694.17 g/mol. Its IUPAC name is [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
• PubChem CID: 68642007
• Molecular Formula: C31H32ClN9O6S
• Molecular Weight: 694.17 g/mol
• Exact Mass: 693.19
• IUPAC Name: [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2cc([C@H](CC3CCCN(S(=O)(=O)C4CC4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C31H32ClN9O6S/c32-22-6-11-28(41-18-33-38-39-41)21(15-22)5-12-29(42)35-26(14-19-2-1-13-40(17-19)48(46,47)24-9-10-24)27-16-25(30(43)37-36-27)20-3-7-23(8-4-20)34-31(44)45/h3-8,11-12,15-16,18-19,24,26,34H,1-2,9-10,13-14,17H2,(H,35,42)(H,37,43)(H,44,45)/b12-5+/t19?,26-/m0/s1
• InChIKey: GBRSHGXPRLYELX-JKRCGYJYSA-N
• XLogP: 3.62
• TPSA: 205.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.17
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The IUPAC name of [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (CID 68642007) is [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2cc([C@H](CC3CCCN(S(=O)(=O)C4CC4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The InChIKey is GBRSHGXPRLYELX-JKRCGYJYSA-N. The full InChI is InChI=1S/C31H32ClN9O6S/c32-22-6-11-28(41-18-33-38-39-41)21(15-22)5-12-29(42)35-26(14-19-2-1-13-40(17-19)48(46,47)24-9-10-24)27-16-25(30(43)37-36-27)20-3-7-23(8-4-20)34-31(44)45/h3-8,11-12,15-16,18-19,24,26,34H,1-2,9-10,13-14,17H2,(H,35,42)(H,37,43)(H,44,45)/b12-5+/t19?,26-/m0/s1.

What are the key properties of [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid has a molecular weight of 694.17 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-cyclopropylsulfonylpiperidin-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 68642007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).