4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid

C28H23ClN6O4 — CID 131800962

IUPAC4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1
InChIKeyAYEZZMZYYOYMAM-BNNLJGLZSA-N
MW542.98 g/mol
LogP4.05
Rot. Bonds7

About 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid

4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 131800962) has the molecular formula C28H23ClN6O4 and a molecular weight of 542.98 g/mol. Its IUPAC name is 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID131800962
Molecular FormulaC28H23ClN6O4
Molecular Weight542.98 g/mol
Exact Mass542.15
IUPAC Name4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1
InChIKeyAYEZZMZYYOYMAM-BNNLJGLZSA-N
XLogP4.05
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 131800962) is 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is AYEZZMZYYOYMAM-BNNLJGLZSA-N. The full InChI is InChI=1S/C28H23ClN6O4/c29-21-9-12-24(35-17-30-32-33-35)20(16-21)8-13-25(36)34-15-14-23(18-4-2-1-3-5-18)26(34)27(37)31-22-10-6-19(7-11-22)28(38)39/h1-13,16-17,23,26H,14-15H2,(H,31,37)(H,38,39)/b13-8+/t23-,26+/m1/s1.
What are the key properties of 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 542.98 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 131800962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).