benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid

C53H46Cl4N14O6 — CID 91553163

IUPACbenzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid
SMILESCc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H27Cl2N7O3.C23H19Cl2N7O3/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;1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h2-10,12-13,15,18,24H,11,14,16-17H2,1H3,(H,34,40)(H,35,36);2-10,12,17H,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/b;9-6+/t24-;17-/m00/s1
InChIKeyOSKUCKNKOJOLQQ-OOQHVZNDSA-N
MW1116.85 g/mol
LogP9.60
Rot. Bonds19

About benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid

benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid (PubChem CID 91553163) has the molecular formula C53H46Cl4N14O6 and a molecular weight of 1116.85 g/mol. Its IUPAC name is benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid.

Molecular Properties

Compound Namebenzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid
PubChem CID91553163
Molecular FormulaC53H46Cl4N14O6
Molecular Weight1116.85 g/mol
Exact Mass1114.25
IUPAC Namebenzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid
SMILESCc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C30H27Cl2N7O3.C23H19Cl2N7O3/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;1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h2-10,12-13,15,18,24H,11,14,16-17H2,1H3,(H,34,40)(H,35,36);2-10,12,17H,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/b;9-6+/t24-;17-/m00/s1
InChIKeyOSKUCKNKOJOLQQ-OOQHVZNDSA-N
XLogP9.60
TPSA266.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.85
LogP ≤ 59.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid with MolForge

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Related Compounds

4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]benzoic acid
CID 57976196
ethyl 3-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]propanoate
CID 57976204
benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate
CID 57976214
methyl 4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate
CID 57976254
methyl 3-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate
CID 57976275
2-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]acetic acid
CID 57976283
methyl 2-amino-5-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-1H-imidazol-4-yl]benzoate
CID 57976316
benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
CID 57976329
6-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-2-phenylethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid
CID 57976447
methyl N-[4-[5-chloro-2-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-[(5-methylpyrazin-2-yl)methylamino]-3-phenylmethoxypropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976468
methyl 2-[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]acetate
CID 58124121
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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid?
The IUPAC name of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid (CID 91553163) is benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid.
What is the SMILES notation for benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid?
The canonical SMILES for benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid is Cc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.Cc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid?
The InChIKey is OSKUCKNKOJOLQQ-OOQHVZNDSA-N. The full InChI is InChI=1S/C30H27Cl2N7O3.C23H19Cl2N7O3/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;1-13-2-4-14(5-3-13)21-22(25)29-23(28-21)17(11-20(34)35)27-19(33)9-6-15-10-16(24)7-8-18(15)32-12-26-30-31-32/h2-10,12-13,15,18,24H,11,14,16-17H2,1H3,(H,34,40)(H,35,36);2-10,12,17H,11H2,1H3,(H,27,33)(H,28,29)(H,34,35)/b;9-6+/t24-;17-/m00/s1.
What are the key properties of benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid?
benzyl (3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid has a molecular weight of 1116.85 g/mol, XLogP of 9.60, 19 rotatable bonds, 5 hydrogen bond donors, and 15 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-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;(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]propanoic acid is sourced from PubChem (CID 91553163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).