methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate

C30H28Cl2N8O5 — CID 58116764

About methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate

methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate (PubChem CID 58116764) has the molecular formula C30H28Cl2N8O5 and a molecular weight of 651.51 g/mol. Its IUPAC name is methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate
• PubChem CID: 58116764
• Molecular Formula: C30H28Cl2N8O5
• Molecular Weight: 651.51 g/mol
• Exact Mass: 650.16
• IUPAC Name: methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
• InChI: InChI=1S/C30H28Cl2N8O5/c1-45-29(44)12-18-2-4-19(5-3-18)23-14-25(35-36-30(23)32)24(15-28(43)39-11-10-22(41)16-39)34-27(42)9-6-20-13-21(31)7-8-26(20)40-17-33-37-38-40/h2-9,13-14,17,22,24,41H,10-12,15-16H2,1H3,(H,34,42)/b9-6+/t22-,24+/m1/s1
• InChIKey: DHXVZSLOCQXEOI-CSPIVVFSSA-N
• XLogP: 3.00
• TPSA: 165.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate (CID 58116764) is methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

What is the InChIKey of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate?

The InChIKey is DHXVZSLOCQXEOI-CSPIVVFSSA-N. The full InChI is InChI=1S/C30H28Cl2N8O5/c1-45-29(44)12-18-2-4-19(5-3-18)23-14-25(35-36-30(23)32)24(15-28(43)39-11-10-22(41)16-39)34-27(42)9-6-20-13-21(31)7-8-26(20)40-17-33-37-38-40/h2-9,13-14,17,22,24,41H,10-12,15-16H2,1H3,(H,34,42)/b9-6+/t22-,24+/m1/s1.

What are the key properties of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate?

methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate has a molecular weight of 651.51 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).