benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate

C30H25Cl2N7O3 — CID 59559762

IUPACbenzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
SMILESCc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H25Cl2N7O3/c1-19-7-9-21(10-8-19)28-29(32)36-30(35-28)24(16-27(41)42-17-20-5-3-2-4-6-20)34-26(40)14-11-22-15-23(31)12-13-25(22)39-18-33-37-38-39/h2-15,18,24H,16-17H2,1H3,(H,34,40)(H,35,36)/b14-11+/t24-/m0/s1
InChIKeyDFYUKGIHMSJYAG-PSVMIJIFSA-N
MW602.48 g/mol
LogP5.67
Rot. Bonds10

About benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate

benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 59559762) has the molecular formula C30H25Cl2N7O3 and a molecular weight of 602.48 g/mol. Its IUPAC name is benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
PubChem CID59559762
Molecular FormulaC30H25Cl2N7O3
Molecular Weight602.48 g/mol
Exact Mass601.14
IUPAC Namebenzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
SMILESCc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H25Cl2N7O3/c1-19-7-9-21(10-8-19)28-29(32)36-30(35-28)24(16-27(41)42-17-20-5-3-2-4-6-20)34-26(40)14-11-22-15-23(31)12-13-25(22)39-18-33-37-38-39/h2-15,18,24H,16-17H2,1H3,(H,34,40)(H,35,36)/b14-11+/t24-/m0/s1
InChIKeyDFYUKGIHMSJYAG-PSVMIJIFSA-N
XLogP5.67
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.48
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?
The IUPAC name of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate (CID 59559762) is benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate is Cc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?
The InChIKey is DFYUKGIHMSJYAG-PSVMIJIFSA-N. The full InChI is InChI=1S/C30H25Cl2N7O3/c1-19-7-9-21(10-8-19)28-29(32)36-30(35-28)24(16-27(41)42-17-20-5-3-2-4-6-20)34-26(40)14-11-22-15-23(31)12-13-25(22)39-18-33-37-38-39/h2-15,18,24H,16-17H2,1H3,(H,34,40)(H,35,36)/b14-11+/t24-/m0/s1.
What are the key properties of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?
benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 602.48 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 59559762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).