methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

C29H31ClN8O6S — CID 123294263

About methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 123294263) has the molecular formula C29H31ClN8O6S and a molecular weight of 655.14 g/mol. Its IUPAC name is methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 123294263
• Molecular Formula: C29H31ClN8O6S
• Molecular Weight: 655.14 g/mol
• Exact Mass: 654.18
• IUPAC Name: methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](CS(=O)(=O)CC(C)(C)C)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C29H31ClN8O6S/c1-29(2,3)16-45(42,43)15-24(33-26(39)12-7-19-13-20(30)8-11-25(19)38-17-31-36-37-38)23-14-22(27(40)35-34-23)18-5-9-21(10-6-18)32-28(41)44-4/h5-14,17,24H,15-16H2,1-4H3,(H,32,41)(H,33,39)(H,35,40)/t24-/m0/s1
• InChIKey: AXICFPGHBYKXLM-DEOSSOPVSA-N
• XLogP: 3.58
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.14
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
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 N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 123294263) is methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](CS(=O)(=O)CC(C)(C)C)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The InChIKey is AXICFPGHBYKXLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31ClN8O6S/c1-29(2,3)16-45(42,43)15-24(33-26(39)12-7-19-13-20(30)8-11-25(19)38-17-31-36-37-38)23-14-22(27(40)35-34-23)18-5-9-21(10-6-18)32-28(41)44-4/h5-14,17,24H,15-16H2,1-4H3,(H,32,41)(H,33,39)(H,35,40)/t24-/m0/s1.

What are the key properties of methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 655.14 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[(1R)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(2,2-dimethylpropylsulfonyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 123294263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).