3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C113H102Cl4F4N20O10 — CID 157278410

IUPAC3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
SMILESCC(=O)CCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](CCC2CCCCC2)NC(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C31H27ClFN5O4.C28H29ClFN5O2.2C27H23ClFN5O2/c1-20(39)7-13-29(40)25-11-8-22(15-26(25)33)17-30(41)27(16-21-5-3-2-4-6-21)35-31(42)14-9-23-18-24(32)10-12-28(23)38-19-34-36-37-38;1-19-7-8-21(15-24(19)30)16-27(36)25(12-9-20-5-3-2-4-6-20)32-28(37)14-10-22-17-23(29)11-13-26(22)35-18-31-33-34-35;2*1-18-7-8-20(13-23(18)29)15-26(35)24(14-19-5-3-2-4-6-19)31-27(36)12-9-21-16-22(28)10-11-25(21)34-17-30-32-33-34/h2-6,8-12,14-15,18-19,27H,7,13,16-17H2,1H3,(H,35,42);7-8,11,13,15,17-18,20,25H,2-6,9,12,16H2,1H3,(H,32,37);2*2-13,16-17,24H,14-15H2,1H3,(H,31,36)/b14-9+;;2*12-9+/t27-;25-;2*24-/m0000/s1
InChIKeyAZJJMUTVLAKDQK-YIDXXALKSA-N
MW2117.99 g/mol
LogP17.96
Rot. Bonds39

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 157278410) has the molecular formula C113H102Cl4F4N20O10 and a molecular weight of 2117.99 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
PubChem CID157278410
Molecular FormulaC113H102Cl4F4N20O10
Molecular Weight2117.99 g/mol
Exact Mass2114.68
IUPAC Name3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
SMILESCC(=O)CCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](CCC2CCCCC2)NC(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C31H27ClFN5O4.C28H29ClFN5O2.2C27H23ClFN5O2/c1-20(39)7-13-29(40)25-11-8-22(15-26(25)33)17-30(41)27(16-21-5-3-2-4-6-21)35-31(42)14-9-23-18-24(32)10-12-28(23)38-19-34-36-37-38;1-19-7-8-21(15-24(19)30)16-27(36)25(12-9-20-5-3-2-4-6-20)32-28(37)14-10-22-17-23(29)11-13-26(22)35-18-31-33-34-35;2*1-18-7-8-20(13-23(18)29)15-26(35)24(14-19-5-3-2-4-6-19)31-27(36)12-9-21-16-22(28)10-11-25(21)34-17-30-32-33-34/h2-6,8-12,14-15,18-19,27H,7,13,16-17H2,1H3,(H,35,42);7-8,11,13,15,17-18,20,25H,2-6,9,12,16H2,1H3,(H,32,37);2*2-13,16-17,24H,14-15H2,1H3,(H,31,36)/b14-9+;;2*12-9+/t27-;25-;2*24-/m0000/s1
InChIKeyAZJJMUTVLAKDQK-YIDXXALKSA-N
XLogP17.96
TPSA393.22 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002117.99
LogP ≤ 517.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide
CID 158128543
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 162098208
(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 160895726
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide
CID 158702176
(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 90809384
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 159271338
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-acetylpyrrolidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxo-5-phenylpentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]piperidine-1-carboxylate;methyl 3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]pyrrolidine-1-carboxylate
CID 160719046
3-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluorobenzoyl]amino]propanoic acid
CID 59401934
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 160686051
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[4-[4-[ethoxy(methyl)phosphoryl]butanoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 159800586
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 157278410) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is CC(=O)CCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](CCC2CCCCC2)NC(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.
What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The InChIKey is AZJJMUTVLAKDQK-YIDXXALKSA-N. The full InChI is InChI=1S/C31H27ClFN5O4.C28H29ClFN5O2.2C27H23ClFN5O2/c1-20(39)7-13-29(40)25-11-8-22(15-26(25)33)17-30(41)27(16-21-5-3-2-4-6-21)35-31(42)14-9-23-18-24(32)10-12-28(23)38-19-34-36-37-38;1-19-7-8-21(15-24(19)30)16-27(36)25(12-9-20-5-3-2-4-6-20)32-28(37)14-10-22-17-23(29)11-13-26(22)35-18-31-33-34-35;2*1-18-7-8-20(13-23(18)29)15-26(35)24(14-19-5-3-2-4-6-19)31-27(36)12-9-21-16-22(28)10-11-25(21)34-17-30-32-33-34/h2-6,8-12,14-15,18-19,27H,7,13,16-17H2,1H3,(H,35,42);7-8,11,13,15,17-18,20,25H,2-6,9,12,16H2,1H3,(H,32,37);2*2-13,16-17,24H,14-15H2,1H3,(H,31,36)/b14-9+;;2*12-9+/t27-;25-;2*24-/m0000/s1.
What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 2117.99 g/mol, XLogP of 17.96, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-(3-fluoro-4-methylphenyl)-2-oxopentan-3-yl]prop-2-ynamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-fluoro-4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(4-oxopentanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 157278410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).