bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)

C162H156Cl6N30O12 — CID 158069681

IUPACbis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)
SMILESCC1CCC(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.CC1CCC(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1cccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C27H24ClN5O2.2C27H30ClN5O2.3C27H24ClN5O2/c1-19-6-5-9-21(14-19)16-26(34)24(15-20-7-3-2-4-8-20)30-27(35)13-10-22-17-23(28)11-12-25(22)33-18-29-31-32-33;5*1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33/h2-14,17-18,24H,15-16H2,1H3,(H,30,35);2*2-6,11-14,17-19,21,24H,7-10,15-16H2,1H3,(H,30,35);3*2-14,17-18,24H,15-16H2,1H3,(H,30,35)/b13-10+;5*14-11+/t24-;2*19?,21?,24-;3*24-/m000000/s1
InChIKeyFLRDUGHJHRVNFK-MUMIKILQSA-N
MW2927.95 g/mol
LogP26.39
Rot. Bonds54

About bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)

bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide) (PubChem CID 158069681) has the molecular formula C162H156Cl6N30O12 and a molecular weight of 2927.95 g/mol. Its IUPAC name is bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide).

Molecular Properties

Compound Namebis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)
PubChem CID158069681
Molecular FormulaC162H156Cl6N30O12
Molecular Weight2927.95 g/mol
Exact Mass2923.07
IUPAC Namebis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)
SMILESCC1CCC(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.CC1CCC(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1cccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C27H24ClN5O2.2C27H30ClN5O2.3C27H24ClN5O2/c1-19-6-5-9-21(14-19)16-26(34)24(15-20-7-3-2-4-8-20)30-27(35)13-10-22-17-23(28)11-12-25(22)33-18-29-31-32-33;5*1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33/h2-14,17-18,24H,15-16H2,1H3,(H,30,35);2*2-6,11-14,17-19,21,24H,7-10,15-16H2,1H3,(H,30,35);3*2-14,17-18,24H,15-16H2,1H3,(H,30,35)/b13-10+;5*14-11+/t24-;2*19?,21?,24-;3*24-/m000000/s1
InChIKeyFLRDUGHJHRVNFK-MUMIKILQSA-N
XLogP26.39
TPSA538.62 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds54
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002927.95
LogP ≤ 526.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)?
The IUPAC name of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide) (CID 158069681) is bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide).
What is the SMILES notation for bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)?
The canonical SMILES for bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide) is CC1CCC(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.CC1CCC(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)CC1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1cccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1.
What is the InChIKey of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)?
The InChIKey is FLRDUGHJHRVNFK-MUMIKILQSA-N. The full InChI is InChI=1S/C27H24ClN5O2.2C27H30ClN5O2.3C27H24ClN5O2/c1-19-6-5-9-21(14-19)16-26(34)24(15-20-7-3-2-4-8-20)30-27(35)13-10-22-17-23(28)11-12-25(22)33-18-29-31-32-33;5*1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33/h2-14,17-18,24H,15-16H2,1H3,(H,30,35);2*2-6,11-14,17-19,21,24H,7-10,15-16H2,1H3,(H,30,35);3*2-14,17-18,24H,15-16H2,1H3,(H,30,35)/b13-10+;5*14-11+/t24-;2*19?,21?,24-;3*24-/m000000/s1.
What are the key properties of bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide)?
bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide) has a molecular weight of 2927.95 g/mol, XLogP of 26.39, 54 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylcyclohexyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;tris((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide) is sourced from PubChem (CID 158069681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).