methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate

C34H31Cl2N9O6 — CID 68679820

IUPACmethyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CC(Oc4ccc(OC)cc4)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3ncnn3)[nH]c2Cl)cc1
InChIInChI=1S/C34H31Cl2N9O6/c1-49-24-9-11-25(12-10-24)51-26-17-44(18-26)30(47)16-27(33-41-31(32(36)42-33)20-3-7-23(8-4-20)39-34(48)50-2)40-29(46)14-5-21-15-22(35)6-13-28(21)45-38-19-37-43-45/h3-15,19,26-27H,16-18H2,1-2H3,(H,39,48)(H,40,46)(H,41,42)/t27-/m0/s1
InChIKeyITGVHRWJQOWIOW-MHZLTWQESA-N
MW732.59 g/mol
LogP5.10
Rot. Bonds12

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 68679820) has the molecular formula C34H31Cl2N9O6 and a molecular weight of 732.59 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
PubChem CID68679820
Molecular FormulaC34H31Cl2N9O6
Molecular Weight732.59 g/mol
Exact Mass731.18
IUPAC Namemethyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CC(Oc4ccc(OC)cc4)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3ncnn3)[nH]c2Cl)cc1
InChIInChI=1S/C34H31Cl2N9O6/c1-49-24-9-11-25(12-10-24)51-26-17-44(18-26)30(47)16-27(33-41-31(32(36)42-33)20-3-7-23(8-4-20)39-34(48)50-2)40-29(46)14-5-21-15-22(35)6-13-28(21)45-38-19-37-43-45/h3-15,19,26-27H,16-18H2,1-2H3,(H,39,48)(H,40,46)(H,41,42)/t27-/m0/s1
InChIKeyITGVHRWJQOWIOW-MHZLTWQESA-N
XLogP5.10
TPSA178.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.59
LogP ≤ 55.10
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-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 68679820) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CC(Oc4ccc(OC)cc4)C3)NC(=O)C=Cc3cc(Cl)ccc3-n3ncnn3)[nH]c2Cl)cc1.
What is the InChIKey of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate?
The InChIKey is ITGVHRWJQOWIOW-MHZLTWQESA-N. The full InChI is InChI=1S/C34H31Cl2N9O6/c1-49-24-9-11-25(12-10-24)51-26-17-44(18-26)30(47)16-27(33-41-31(32(36)42-33)20-3-7-23(8-4-20)39-34(48)50-2)40-29(46)14-5-21-15-22(35)6-13-28(21)45-38-19-37-43-45/h3-15,19,26-27H,16-18H2,1-2H3,(H,39,48)(H,40,46)(H,41,42)/t27-/m0/s1.
What are the key properties of methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 732.59 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 68679820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).