4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide

C27H23ClFN7O5S — CID 59401957

IUPAC4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C27H23ClFN7O5S/c1-42(40,41)33-26(38)21-10-9-20(15-22(21)29)31-27(39)23(13-17-5-3-2-4-6-17)32-25(37)12-7-18-14-19(28)8-11-24(18)36-16-30-34-35-36/h2-12,14-16,23H,13H2,1H3,(H,31,39)(H,32,37)(H,33,38)/b12-7+/t23-/m0/s1
InChIKeyZROKGKFDIUGDJF-LZMFZKJZSA-N
MW612.04 g/mol
LogP2.52
Rot. Bonds10

About 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 59401957) has the molecular formula C27H23ClFN7O5S and a molecular weight of 612.04 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID59401957
Molecular FormulaC27H23ClFN7O5S
Molecular Weight612.04 g/mol
Exact Mass611.12
IUPAC Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C27H23ClFN7O5S/c1-42(40,41)33-26(38)21-10-9-20(15-22(21)29)31-27(39)23(13-17-5-3-2-4-6-17)32-25(37)12-7-18-14-19(28)8-11-24(18)36-16-30-34-35-36/h2-12,14-16,23H,13H2,1H3,(H,31,39)(H,32,37)(H,33,38)/b12-7+/t23-/m0/s1
InChIKeyZROKGKFDIUGDJF-LZMFZKJZSA-N
XLogP2.52
TPSA165.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.04
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide (CID 59401957) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is ZROKGKFDIUGDJF-LZMFZKJZSA-N. The full InChI is InChI=1S/C27H23ClFN7O5S/c1-42(40,41)33-26(38)21-10-9-20(15-22(21)29)31-27(39)23(13-17-5-3-2-4-6-17)32-25(37)12-7-18-14-19(28)8-11-24(18)36-16-30-34-35-36/h2-12,14-16,23H,13H2,1H3,(H,31,39)(H,32,37)(H,33,38)/b12-7+/t23-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide?
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 612.04 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 59401957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).