(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C32H29Cl2N9O2 — CID 59559793

IUPAC(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C32H29Cl2N9O2/c1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43/h4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39)/b11-8+/t25-,26?/m0/s1
InChIKeyCHSJXDKQDNPOAE-VFYQNWOXSA-N
MW642.55 g/mol
LogP5.69
Rot. Bonds9

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559793) has the molecular formula C32H29Cl2N9O2 and a molecular weight of 642.55 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559793
Molecular FormulaC32H29Cl2N9O2
Molecular Weight642.55 g/mol
Exact Mass641.18
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C32H29Cl2N9O2/c1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43/h4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39)/b11-8+/t25-,26?/m0/s1
InChIKeyCHSJXDKQDNPOAE-VFYQNWOXSA-N
XLogP5.69
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559793) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCCC3c3ccncc3)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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is CHSJXDKQDNPOAE-VFYQNWOXSA-N. The full InChI is InChI=1S/C32H29Cl2N9O2/c1-20-4-6-22(7-5-20)30-31(34)39-32(38-30)25(18-29(45)42-16-2-3-26(42)21-12-14-35-15-13-21)37-28(44)11-8-23-17-24(33)9-10-27(23)43-19-36-40-41-43/h4-15,17,19,25-26H,2-3,16,18H2,1H3,(H,37,44)(H,38,39)/b11-8+/t25-,26?/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 642.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-oxo-3-(2-pyridin-4-ylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).