4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid

C31H27ClFN7O5 — CID 127025168

IUPAC4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid
SMILESCC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/m0/s1
InChIKeyXWIQXLQKQCPYLC-RAWMAVSUSA-N
MW632.05 g/mol
LogP4.13
Rot. Bonds11

About 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid (PubChem CID 127025168) has the molecular formula C31H27ClFN7O5 and a molecular weight of 632.05 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid
PubChem CID127025168
Molecular FormulaC31H27ClFN7O5
Molecular Weight632.05 g/mol
Exact Mass631.17
IUPAC Name4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid
SMILESCC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/m0/s1
InChIKeyXWIQXLQKQCPYLC-RAWMAVSUSA-N
XLogP4.13
TPSA168.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.05
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid (CID 127025168) is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid is CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid?
The InChIKey is XWIQXLQKQCPYLC-RAWMAVSUSA-N. The full InChI is InChI=1S/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid has a molecular weight of 632.05 g/mol, XLogP of 4.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(2-methylcyclopropanecarbonyl)amino]phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 127025168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).