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

C30H30ClN9O6 — CID 66698611

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

3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 66698611) has the molecular formula C30H30ClN9O6 and a molecular weight of 648.08 g/mol. Its IUPAC name is 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid
• PubChem CID: 66698611
• Molecular Formula: C30H30ClN9O6
• Molecular Weight: 648.08 g/mol
• Exact Mass: 647.20
• IUPAC Name: 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](CC3CCCN(C(=O)O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C30H30ClN9O6/c1-46-29(43)33-22-8-4-19(5-9-22)23-15-25(35-36-28(23)42)24(13-18-3-2-12-39(16-18)30(44)45)34-27(41)11-6-20-14-21(31)7-10-26(20)40-17-32-37-38-40/h4-11,14-15,17-18,24H,2-3,12-13,16H2,1H3,(H,33,43)(H,34,41)(H,36,42)(H,44,45)/b11-6+/t18?,24-/m0/s1
• InChIKey: WZKSKBRIUSPYGQ-MUTNJVHFSA-N
• XLogP: 3.90
• TPSA: 197.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.08
LogP ≤ 5	3.90
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 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid (CID 66698611) is 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid.

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

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

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

The InChIKey is WZKSKBRIUSPYGQ-MUTNJVHFSA-N. The full InChI is InChI=1S/C30H30ClN9O6/c1-46-29(43)33-22-8-4-19(5-9-22)23-15-25(35-36-28(23)42)24(13-18-3-2-12-39(16-18)30(44)45)34-27(41)11-6-20-14-21(31)7-10-26(20)40-17-32-37-38-40/h4-11,14-15,17-18,24H,2-3,12-13,16H2,1H3,(H,33,43)(H,34,41)(H,36,42)(H,44,45)/b11-6+/t18?,24-/m0/s1.

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

3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 648.08 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66698611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).