tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate

C30H28ClFN6O4 — CID 175781613

IUPACtert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate
SMILESCN(C(=O)C(NC(=O)C=Cc1c(-n2ncnn2)ccc(Cl)c1F)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H28ClFN6O4/c1-30(2,3)42-29(41)20-10-12-21(13-11-20)37(4)28(40)27(19-8-6-5-7-9-19)35-25(39)17-14-22-24(38-34-18-33-36-38)16-15-23(31)26(22)32/h5-18,27H,1-4H3,(H,35,39)
InChIKeyYKBGYQSPAAPKAN-UHFFFAOYSA-N
MW591.04 g/mol
LogP4.94
Rot. Bonds8

About tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate

tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate (PubChem CID 175781613) has the molecular formula C30H28ClFN6O4 and a molecular weight of 591.04 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate
PubChem CID175781613
Molecular FormulaC30H28ClFN6O4
Molecular Weight591.04 g/mol
Exact Mass590.18
IUPAC Nametert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate
SMILESCN(C(=O)C(NC(=O)C=Cc1c(-n2ncnn2)ccc(Cl)c1F)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H28ClFN6O4/c1-30(2,3)42-29(41)20-10-12-21(13-11-20)37(4)28(40)27(19-8-6-5-7-9-19)35-25(39)17-14-22-24(38-34-18-33-36-38)16-15-23(31)26(22)32/h5-18,27H,1-4H3,(H,35,39)
InChIKeyYKBGYQSPAAPKAN-UHFFFAOYSA-N
XLogP4.94
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.04
LogP ≤ 54.94
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-2-yl)phenyl]-N-[(1S)-2-(N-methylanilino)-2-oxo-1-phenylethyl]prop-2-enamide
CID 156803616
tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]amino]-2-methoxybenzoate
CID 175781612
tert-butyl 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoyl]amino]-2-phenylacetyl]amino]-2-methoxybenzoate
CID 156803507
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 156572042
tert-butyl 4-[[(2S)-2-amino-2-phenylacetyl]-methylamino]benzoate
CID 156803551
(E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 156565307
tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 175781530
6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-ethylpyrazol-3-yl)propyl]amino]pyridine-3-carboxylic acid
CID 68735521
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 51327918
tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 59170792
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
tert-butyl 6-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-benzimidazole-2-carboxylate
CID 175207031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate (CID 175781613) is tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate is CN(C(=O)C(NC(=O)C=Cc1c(-n2ncnn2)ccc(Cl)c1F)c1ccccc1)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate?
The InChIKey is YKBGYQSPAAPKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O4/c1-30(2,3)42-29(41)20-10-12-21(13-11-20)37(4)28(40)27(19-8-6-5-7-9-19)35-25(39)17-14-22-24(38-34-18-33-36-38)16-15-23(31)26(22)32/h5-18,27H,1-4H3,(H,35,39).
What are the key properties of tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate?
tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate has a molecular weight of 591.04 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-2-yl)phenyl]prop-2-enoylamino]-2-phenylacetyl]-methylamino]benzoate is sourced from PubChem (CID 175781613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).