(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C31H26Cl2N8O2 — CID 59559765

IUPAC(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3Cc4ccccc4C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C31H26Cl2N8O2/c1-19-6-8-20(9-7-19)29-30(33)37-31(36-29)25(15-28(43)40-16-22-4-2-3-5-23(22)17-40)35-27(42)13-10-21-14-24(32)11-12-26(21)41-18-34-38-39-41/h2-14,18,25H,15-17H2,1H3,(H,35,42)(H,36,37)/b13-10+/t25-/m0/s1
InChIKeySTEZEAADWPVXCK-DFPJYHPSSA-N
MW613.51 g/mol
LogP5.47
Rot. Bonds8

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559765) has the molecular formula C31H26Cl2N8O2 and a molecular weight of 613.51 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559765
Molecular FormulaC31H26Cl2N8O2
Molecular Weight613.51 g/mol
Exact Mass612.16
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3Cc4ccccc4C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C31H26Cl2N8O2/c1-19-6-8-20(9-7-19)29-30(33)37-31(36-29)25(15-28(43)40-16-22-4-2-3-5-23(22)17-40)35-27(42)13-10-21-14-24(32)11-12-26(21)41-18-34-38-39-41/h2-14,18,25H,15-17H2,1H3,(H,35,42)(H,36,37)/b13-10+/t25-/m0/s1
InChIKeySTEZEAADWPVXCK-DFPJYHPSSA-N
XLogP5.47
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559765) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3Cc4ccccc4C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is STEZEAADWPVXCK-DFPJYHPSSA-N. The full InChI is InChI=1S/C31H26Cl2N8O2/c1-19-6-8-20(9-7-19)29-30(33)37-31(36-29)25(15-28(43)40-16-22-4-2-3-5-23(22)17-40)35-27(42)13-10-21-14-24(32)11-12-26(21)41-18-34-38-39-41/h2-14,18,25H,15-17H2,1H3,(H,35,42)(H,36,37)/b13-10+/t25-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 613.51 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).