methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate

C28H23ClFN5O4 — CID 161256184

IUPACmethyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C28H23ClFN5O4/c1-39-28(38)20-9-7-19(8-10-20)16-25(36)23(15-18-5-3-2-4-6-18)32-26(37)14-11-21-24(35-17-31-33-34-35)13-12-22(29)27(21)30/h2-14,17,23H,15-16H2,1H3,(H,32,37)/b14-11+/t23-/m0/s1
InChIKeySCMNFDSEWZNIQI-UDFXALJUSA-N
MW547.97 g/mol
LogP3.79
Rot. Bonds10

About methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate

methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate (PubChem CID 161256184) has the molecular formula C28H23ClFN5O4 and a molecular weight of 547.97 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate
PubChem CID161256184
Molecular FormulaC28H23ClFN5O4
Molecular Weight547.97 g/mol
Exact Mass547.14
IUPAC Namemethyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C28H23ClFN5O4/c1-39-28(38)20-9-7-19(8-10-20)16-25(36)23(15-18-5-3-2-4-6-18)32-26(37)14-11-21-24(35-17-31-33-34-35)13-12-22(29)27(21)30/h2-14,17,23H,15-16H2,1H3,(H,32,37)/b14-11+/t23-/m0/s1
InChIKeySCMNFDSEWZNIQI-UDFXALJUSA-N
XLogP3.79
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.97
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 160558247
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 161194764
4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid
CID 175514042
(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)-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
4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 59402099
3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate
CID 159962949
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 156572042
methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 163394556
methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 175513995
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate (CID 161256184) is methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate is COC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate?
The InChIKey is SCMNFDSEWZNIQI-UDFXALJUSA-N. The full InChI is InChI=1S/C28H23ClFN5O4/c1-39-28(38)20-9-7-19(8-10-20)16-25(36)23(15-18-5-3-2-4-6-18)32-26(37)14-11-21-24(35-17-31-33-34-35)13-12-22(29)27(21)30/h2-14,17,23H,15-16H2,1H3,(H,32,37)/b14-11+/t23-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate?
methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate has a molecular weight of 547.97 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate is sourced from PubChem (CID 161256184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).