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

C32H31ClFN9O5 — CID 127027636

IUPAC4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C32H31ClFN9O5/c1-41-14-16-42(17-15-41)32(48)37-23-6-2-20(3-7-23)18-26(30(45)36-22-8-4-21(5-9-22)31(46)47)38-28(44)13-10-24-27(43-19-35-39-40-43)12-11-25(33)29(24)34/h2-13,19,26H,14-18H2,1H3,(H,36,45)(H,37,48)(H,38,44)(H,46,47)/b13-10+/t26-/m0/s1
InChIKeyHXXPVILFSJCGAF-ITMPFJHPSA-N
MW676.11 g/mol
LogP3.31
Rot. Bonds10

About 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid (PubChem CID 127027636) has the molecular formula C32H31ClFN9O5 and a molecular weight of 676.11 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-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid
PubChem CID127027636
Molecular FormulaC32H31ClFN9O5
Molecular Weight676.11 g/mol
Exact Mass675.21
IUPAC Name4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid
SMILESCN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C32H31ClFN9O5/c1-41-14-16-42(17-15-41)32(48)37-23-6-2-20(3-7-23)18-26(30(45)36-22-8-4-21(5-9-22)31(46)47)38-28(44)13-10-24-27(43-19-35-39-40-43)12-11-25(33)29(24)34/h2-13,19,26H,14-18H2,1H3,(H,36,45)(H,37,48)(H,38,44)(H,46,47)/b13-10+/t26-/m0/s1
InChIKeyHXXPVILFSJCGAF-ITMPFJHPSA-N
XLogP3.31
TPSA174.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.11
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid (CID 127027636) is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid is CN1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)C(=O)Nc3ccc(C(=O)O)cc3)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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid?
The InChIKey is HXXPVILFSJCGAF-ITMPFJHPSA-N. The full InChI is InChI=1S/C32H31ClFN9O5/c1-41-14-16-42(17-15-41)32(48)37-23-6-2-20(3-7-23)18-26(30(45)36-22-8-4-21(5-9-22)31(46)47)38-28(44)13-10-24-27(43-19-35-39-40-43)12-11-25(33)29(24)34/h2-13,19,26H,14-18H2,1H3,(H,36,45)(H,37,48)(H,38,44)(H,46,47)/b13-10+/t26-/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-[(4-methylpiperazine-1-carbonyl)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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid has a molecular weight of 676.11 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 127027636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).