methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate

C29H24ClN7O4 — CID 137364564

IUPACmethyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/C29H24ClN7O4/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38)/t25-/m0/s1
InChIKeyDKCUPHYMPFYPAB-VWLOTQADSA-N
MW570.01 g/mol
LogP4.51
Rot. Bonds8

About methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate (PubChem CID 137364564) has the molecular formula C29H24ClN7O4 and a molecular weight of 570.01 g/mol. Its IUPAC name is methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate
PubChem CID137364564
Molecular FormulaC29H24ClN7O4
Molecular Weight570.01 g/mol
Exact Mass569.16
IUPAC Namemethyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1
InChIInChI=1S/C29H24ClN7O4/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38)/t25-/m0/s1
InChIKeyDKCUPHYMPFYPAB-VWLOTQADSA-N
XLogP4.51
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.01
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate (CID 137364564) is methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1.
What is the InChIKey of methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate?
The InChIKey is DKCUPHYMPFYPAB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24ClN7O4/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38)/t25-/m0/s1.
What are the key properties of methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate has a molecular weight of 570.01 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 137364564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).