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

C33H30Cl2N8O2 — CID 59559807

IUPAC(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCC(c4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C33H30Cl2N8O2/c1-21-7-9-23(10-8-21)31-32(35)39-33(38-31)27(18-30(45)42-16-15-25(19-42)22-5-3-2-4-6-22)37-29(44)14-11-24-17-26(34)12-13-28(24)43-20-36-40-41-43/h2-14,17,20,25,27H,15-16,18-19H2,1H3,(H,37,44)(H,38,39)/b14-11+/t25?,27-/m0/s1
InChIKeyDFNISRVHQBBVGE-PVZXLNQHSA-N
MW641.56 g/mol
LogP5.94
Rot. Bonds9

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(3-phenylpyrrolidin-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-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559807) has the molecular formula C33H30Cl2N8O2 and a molecular weight of 641.56 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(3-phenylpyrrolidin-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-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID59559807
Molecular FormulaC33H30Cl2N8O2
Molecular Weight641.56 g/mol
Exact Mass640.19
IUPAC Name(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2nc([C@H](CC(=O)N3CCC(c4ccccc4)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C33H30Cl2N8O2/c1-21-7-9-23(10-8-21)31-32(35)39-33(38-31)27(18-30(45)42-16-15-25(19-42)22-5-3-2-4-6-22)37-29(44)14-11-24-17-26(34)12-13-28(24)43-20-36-40-41-43/h2-14,17,20,25,27H,15-16,18-19H2,1H3,(H,37,44)(H,38,39)/b14-11+/t25?,27-/m0/s1
InChIKeyDFNISRVHQBBVGE-PVZXLNQHSA-N
XLogP5.94
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.56
LogP ≤ 55.94
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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976227
Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 66743646
7~]Nonadeca-1(18),2,4,6,12,16(19)-hexaen-5-YL)carbamate
CID 66744646
Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 137348814
Methyl [(4r,5e,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 137348815
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
((15s)-18-Chloro-15-(((2e)-3-(5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl)-2-Propenoyl)amino)-17,19-Diazatricyclo[14.2.1.0~2,7~]nonadeca-1(18),2,4,6,16(19)-Pentaen-5-Yl)carbamate
CID 66744810
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976282
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976412
methyl N-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59158230
methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 66743824

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-(3-phenylpyrrolidin-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-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559807) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(3-phenylpyrrolidin-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-(3-phenylpyrrolidin-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-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CCC(c4ccccc4)C3)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-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is DFNISRVHQBBVGE-PVZXLNQHSA-N. The full InChI is InChI=1S/C33H30Cl2N8O2/c1-21-7-9-23(10-8-21)31-32(35)39-33(38-31)27(18-30(45)42-16-15-25(19-42)22-5-3-2-4-6-22)37-29(44)14-11-24-17-26(34)12-13-28(24)43-20-36-40-41-43/h2-14,17,20,25,27H,15-16,18-19H2,1H3,(H,37,44)(H,38,39)/b14-11+/t25?,27-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-oxo-3-(3-phenylpyrrolidin-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-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 641.56 g/mol, XLogP of 5.94, 9 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-oxo-3-(3-phenylpyrrolidin-1-yl)propyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).