methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

C31H34ClN9O6S — CID 66850150

IUPACmethyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
SMILESCCS(=O)(=O)N1CCC[C@@H](CC(NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)OC)cc3)c(=O)[nH]n2)C1
InChIInChI=1S/C31H34ClN9O6S/c1-3-48(45,46)40-14-4-5-20(18-40)15-26(35-29(42)13-8-22-16-23(32)9-12-28(22)41-19-33-38-39-41)27-17-25(30(43)37-36-27)21-6-10-24(11-7-21)34-31(44)47-2/h6-13,16-17,19-20,26H,3-5,14-15,18H2,1-2H3,(H,34,44)(H,35,42)(H,37,43)/b13-8+/t20-,26?/m0/s1
InChIKeyXLWDYHCEVWCLKO-GZSRWWBPSA-N
MW696.19 g/mol
LogP3.57
Rot. Bonds11

About methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 66850150) has the molecular formula C31H34ClN9O6S and a molecular weight of 696.19 g/mol. Its IUPAC name is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
PubChem CID66850150
Molecular FormulaC31H34ClN9O6S
Molecular Weight696.19 g/mol
Exact Mass695.20
IUPAC Namemethyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
SMILESCCS(=O)(=O)N1CCC[C@@H](CC(NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)OC)cc3)c(=O)[nH]n2)C1
InChIInChI=1S/C31H34ClN9O6S/c1-3-48(45,46)40-14-4-5-20(18-40)15-26(35-29(42)13-8-22-16-23(32)9-12-28(22)41-19-33-38-39-41)27-17-25(30(43)37-36-27)21-6-10-24(11-7-21)34-31(44)47-2/h6-13,16-17,19-20,26H,3-5,14-15,18H2,1-2H3,(H,34,44)(H,35,42)(H,37,43)/b13-8+/t20-,26?/m0/s1
InChIKeyXLWDYHCEVWCLKO-GZSRWWBPSA-N
XLogP3.57
TPSA194.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.19
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 66850150) is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is CCS(=O)(=O)N1CCC[C@@H](CC(NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)OC)cc3)c(=O)[nH]n2)C1.
What is the InChIKey of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
The InChIKey is XLWDYHCEVWCLKO-GZSRWWBPSA-N. The full InChI is InChI=1S/C31H34ClN9O6S/c1-3-48(45,46)40-14-4-5-20(18-40)15-26(35-29(42)13-8-22-16-23(32)9-12-28(22)41-19-33-38-39-41)27-17-25(30(43)37-36-27)21-6-10-24(11-7-21)34-31(44)47-2/h6-13,16-17,19-20,26H,3-5,14-15,18H2,1-2H3,(H,34,44)(H,35,42)(H,37,43)/b13-8+/t20-,26?/m0/s1.
What are the key properties of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?
methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 696.19 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3S)-1-ethylsulfonylpiperidin-3-yl]ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 66850150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).